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

C105H133N27O11 — CID 159726277

About tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane (PubChem CID 159726277) has the molecular formula C105H133N27O11 and a molecular weight of 1949.40 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane
• PubChem CID: 159726277
• Molecular Formula: C105H133N27O11
• Molecular Weight: 1949.40 g/mol
• Exact Mass: 1948.07
• IUPAC Name: tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane
• SMILES: C.C.C.C.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C=O)n1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCOCC2)n1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCOCC2)n1)N1CCc2n[nH]nc2C1.O=C(O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCOCC2)n1
• InChI: InChI=1S/C28H32N10O2.C27H34N6O3.C23H26N6O3.C23H25N5O3.4CH4/c39-27(37-6-5-24-26(17-37)33-35-32-24)18-38-15-23(25(34-38)16-36-7-9-40-10-8-36)21-13-29-28(30-14-21)31-22-11-19-3-1-2-4-20(19)12-22;1-27(2,3)36-25(34)18-33-16-23(24(31-33)17-32-8-10-35-11-9-32)21-14-28-26(29-15-21)30-22-12-19-6-4-5-7-20(19)13-22;30-22(31)15-29-13-20(21(27-29)14-28-5-7-32-8-6-28)18-11-24-23(25-12-18)26-19-9-16-3-1-2-4-17(16)10-19;1-23(2,3)31-21(30)13-28-12-19(20(14-29)27-28)17-10-24-22(25-11-17)26-18-8-15-6-4-5-7-16(15)9-18;;;;/h1-4,13-15,22H,5-12,16-18H2,(H,29,30,31)(H,32,33,35);4-7,14-16,22H,8-13,17-18H2,1-3H3,(H,28,29,30);1-4,11-13,19H,5-10,14-15H2,(H,30,31)(H,24,25,26);4-7,10-12,14,18H,8-9,13H2,1-3H3,(H,24,25,26);4*1H4
• InChIKey: NARFEUOGUONGPG-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 428.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.40
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane (CID 159726277) is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane is C.C.C.C.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(C=O)n1.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCOCC2)n1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCOCC2)n1)N1CCc2n[nH]nc2C1.O=C(O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CN2CCOCC2)n1.

What is the InChIKey of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane?

The InChIKey is NARFEUOGUONGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2.C27H34N6O3.C23H26N6O3.C23H25N5O3.4CH4/c39-27(37-6-5-24-26(17-37)33-35-32-24)18-38-15-23(25(34-38)16-36-7-9-40-10-8-36)21-13-29-28(30-14-21)31-22-11-19-3-1-2-4-20(19)12-22;1-27(2,3)36-25(34)18-33-16-23(24(31-33)17-32-8-10-35-11-9-32)21-14-28-26(29-15-21)30-22-12-19-6-4-5-7-20(19)13-22;30-22(31)15-29-13-20(21(27-29)14-28-5-7-32-8-6-28)18-11-24-23(25-12-18)26-19-9-16-3-1-2-4-17(16)10-19;1-23(2,3)31-21(30)13-28-12-19(20(14-29)27-28)17-10-24-22(25-11-17)26-18-8-15-6-4-5-7-16(15)9-18;;;;/h1-4,13-15,22H,5-12,16-18H2,(H,29,30,31)(H,32,33,35);4-7,14-16,22H,8-13,17-18H2,1-3H3,(H,28,29,30);1-4,11-13,19H,5-10,14-15H2,(H,30,31)(H,24,25,26);4-7,10-12,14,18H,8-9,13H2,1-3H3,(H,24,25,26);4*1H4.

What are the key properties of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane has a molecular weight of 1949.40 g/mol, XLogP of 12.00, 27 rotatable bonds, 6 hydrogen bond donors, and 35 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-formylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(morpholin-4-ylmethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;methane is sourced from PubChem (CID 159726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).