tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate

C149H166N38O25 — CID 161134320

IUPACtert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(=O)[nH]1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CCCCO2)n1.CCOC(=O)COc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOC(=O)COc1nn(CC(=O)O)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOC(=O)COc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.O=C(O)COc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C27H29N9O4.C27H33N5O4.C26H31N5O5.C25H25N9O4.C22H23N5O5.C22H25N5O3/c1-2-39-25(38)16-40-26-21(13-36(33-26)15-24(37)35-8-7-22-23(14-35)32-34-31-22)19-11-28-27(29-12-19)30-20-9-17-5-3-4-6-18(17)10-20;1-27(2,3)36-23(33)17-32-16-22(25(31-32)35-24-10-6-7-11-34-24)20-14-28-26(29-15-20)30-21-12-18-8-4-5-9-19(18)13-21;1-5-34-23(33)16-35-24-21(14-31(30-24)15-22(32)36-26(2,3)4)19-12-27-25(28-13-19)29-20-10-17-8-6-7-9-18(17)11-20;35-22(33-6-5-20-21(12-33)30-32-29-20)13-34-11-19(24(31-34)38-14-23(36)37)17-9-26-25(27-10-17)28-18-7-15-3-1-2-4-16(15)8-18;1-2-31-20(30)13-32-21-18(11-27(26-21)12-19(28)29)16-9-23-22(24-10-16)25-17-7-14-5-3-4-6-15(14)8-17;1-22(2,3)30-19(28)13-27-12-18(20(29)26-27)16-10-23-21(24-11-16)25-17-8-14-6-4-5-7-15(14)9-17/h3-6,11-13,20H,2,7-10,14-16H2,1H3,(H,28,29,30)(H,31,32,34);4-5,8-9,14-16,21,24H,6-7,10-13,17H2,1-3H3,(H,28,29,30);6-9,12-14,20H,5,10-11,15-16H2,1-4H3,(H,27,28,29);1-4,9-11,18H,5-8,12-14H2,(H,36,37)(H,26,27,28)(H,29,30,32);3-6,9-11,17H,2,7-8,12-13H2,1H3,(H,28,29)(H,23,24,25);4-7,10-12,17H,8-9,13H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyUMPDQIXSOMDTLN-UHFFFAOYSA-N
MW2889.21 g/mol
LogP14.52
Rot. Bonds47

About tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate

tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate (PubChem CID 161134320) has the molecular formula C149H166N38O25 and a molecular weight of 2889.21 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate
PubChem CID161134320
Molecular FormulaC149H166N38O25
Molecular Weight2889.21 g/mol
Exact Mass2887.29
IUPAC Nametert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(=O)[nH]1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CCCCO2)n1.CCOC(=O)COc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOC(=O)COc1nn(CC(=O)O)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOC(=O)COc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.O=C(O)COc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C27H29N9O4.C27H33N5O4.C26H31N5O5.C25H25N9O4.C22H23N5O5.C22H25N5O3/c1-2-39-25(38)16-40-26-21(13-36(33-26)15-24(37)35-8-7-22-23(14-35)32-34-31-22)19-11-28-27(29-12-19)30-20-9-17-5-3-4-6-18(17)10-20;1-27(2,3)36-23(33)17-32-16-22(25(31-32)35-24-10-6-7-11-34-24)20-14-28-26(29-15-20)30-21-12-18-8-4-5-9-19(18)13-21;1-5-34-23(33)16-35-24-21(14-31(30-24)15-22(32)36-26(2,3)4)19-12-27-25(28-13-19)29-20-10-17-8-6-7-9-18(17)11-20;35-22(33-6-5-20-21(12-33)30-32-29-20)13-34-11-19(24(31-34)38-14-23(36)37)17-9-26-25(27-10-17)28-18-7-15-3-1-2-4-16(15)8-18;1-2-31-20(30)13-32-21-18(11-27(26-21)12-19(28)29)16-9-23-22(24-10-16)25-17-7-14-5-3-4-6-15(14)8-17;1-22(2,3)30-19(28)13-27-12-18(20(29)26-27)16-10-23-21(24-11-16)25-17-8-14-6-4-5-7-15(14)9-17/h3-6,11-13,20H,2,7-10,14-16H2,1H3,(H,28,29,30)(H,31,32,34);4-5,8-9,14-16,21,24H,6-7,10-13,17H2,1-3H3,(H,28,29,30);6-9,12-14,20H,5,10-11,15-16H2,1-4H3,(H,27,28,29);1-4,9-11,18H,5-8,12-14H2,(H,36,37)(H,26,27,28)(H,29,30,32);3-6,9-11,17H,2,7-8,12-13H2,1H3,(H,28,29)(H,23,24,25);4-7,10-12,17H,8-9,13H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyUMPDQIXSOMDTLN-UHFFFAOYSA-N
XLogP14.52
TPSA765.29 Ų
H-Bond Donors11
H-Bond Acceptors56
Rotatable Bonds47
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002889.21
LogP ≤ 514.52
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate (CID 161134320) is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate is CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(=O)[nH]1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CCCCO2)n1.CCOC(=O)COc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOC(=O)COc1nn(CC(=O)O)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOC(=O)COc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.O=C(O)COc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.
What is the InChIKey of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate?
The InChIKey is UMPDQIXSOMDTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O4.C27H33N5O4.C26H31N5O5.C25H25N9O4.C22H23N5O5.C22H25N5O3/c1-2-39-25(38)16-40-26-21(13-36(33-26)15-24(37)35-8-7-22-23(14-35)32-34-31-22)19-11-28-27(29-12-19)30-20-9-17-5-3-4-6-18(17)10-20;1-27(2,3)36-23(33)17-32-16-22(25(31-32)35-24-10-6-7-11-34-24)20-14-28-26(29-15-20)30-21-12-18-8-4-5-9-19(18)13-21;1-5-34-23(33)16-35-24-21(14-31(30-24)15-22(32)36-26(2,3)4)19-12-27-25(28-13-19)29-20-10-17-8-6-7-9-18(17)11-20;35-22(33-6-5-20-21(12-33)30-32-29-20)13-34-11-19(24(31-34)38-14-23(36)37)17-9-26-25(27-10-17)28-18-7-15-3-1-2-4-16(15)8-18;1-2-31-20(30)13-32-21-18(11-27(26-21)12-19(28)29)16-9-23-22(24-10-16)25-17-7-14-5-3-4-6-15(14)8-17;1-22(2,3)30-19(28)13-27-12-18(20(29)26-27)16-10-23-21(24-11-16)25-17-8-14-6-4-5-7-15(14)9-17/h3-6,11-13,20H,2,7-10,14-16H2,1H3,(H,28,29,30)(H,31,32,34);4-5,8-9,14-16,21,24H,6-7,10-13,17H2,1-3H3,(H,28,29,30);6-9,12-14,20H,5,10-11,15-16H2,1-4H3,(H,27,28,29);1-4,9-11,18H,5-8,12-14H2,(H,36,37)(H,26,27,28)(H,29,30,32);3-6,9-11,17H,2,7-8,12-13H2,1H3,(H,28,29)(H,23,24,25);4-7,10-12,17H,8-9,13H2,1-3H3,(H,26,29)(H,23,24,25).
What are the key properties of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate?
tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate has a molecular weight of 2889.21 g/mol, XLogP of 14.52, 47 rotatable bonds, 11 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(oxan-2-yloxy)pyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-oxo-1H-pyrazol-2-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-ethoxy-2-oxoethoxy)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetic acid;ethyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]oxyacetate is sourced from PubChem (CID 161134320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).