tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane

C50H60N14O3 — CID 158138048

IUPACtert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane
SMILESC.CCc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C25H27N9O.C24H29N5O2.CH4/c1-2-21-20(13-34(31-21)15-24(35)33-8-7-22-23(14-33)30-32-29-22)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19;1-5-21-20(14-29(28-21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);1H4
InChIKeyFTPAWCIPKOTDCL-UHFFFAOYSA-N
MW905.12 g/mol
LogP6.64
Rot. Bonds12

About tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane

tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane (PubChem CID 158138048) has the molecular formula C50H60N14O3 and a molecular weight of 905.12 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane
PubChem CID158138048
Molecular FormulaC50H60N14O3
Molecular Weight905.12 g/mol
Exact Mass904.50
IUPAC Nametert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane
SMILESC.CCc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C25H27N9O.C24H29N5O2.CH4/c1-2-21-20(13-34(31-21)15-24(35)33-8-7-22-23(14-33)30-32-29-22)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19;1-5-21-20(14-29(28-21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);1H4
InChIKeyFTPAWCIPKOTDCL-UHFFFAOYSA-N
XLogP6.64
TPSA199.44 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.12
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane with MolForge

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Related Compounds

Example 12-13
CID 141724150
Example 12-6
CID 142474224
Example 10-17
CID 135381940
Example 12-14
CID 135382011
Example 12-1
CID 135382568
Example 12-9
CID 135382586
Example 11-2
CID 141724120
Example 12-11
CID 141724153
Example 10-14
CID 141724156
Example 8-1
CID 141724159
Example 10-16
CID 141724192
Example 12-12
CID 141724198

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-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane?
The IUPAC name of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane (CID 158138048) is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane.
What is the SMILES notation for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane?
The canonical SMILES for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane is C.CCc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCc1nn(CC(=O)OC(C)(C)C)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-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane?
The InChIKey is FTPAWCIPKOTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O.C24H29N5O2.CH4/c1-2-21-20(13-34(31-21)15-24(35)33-8-7-22-23(14-33)30-32-29-22)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19;1-5-21-20(14-29(28-21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);1H4.
What are the key properties of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane?
tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane has a molecular weight of 905.12 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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-ethylpyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane is sourced from PubChem (CID 158138048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).