bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C81H102Cl2N34O9 — CID 157444963

About bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 157444963) has the molecular formula C81H102Cl2N34O9 and a molecular weight of 1766.84 g/mol. Its IUPAC name is bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
• PubChem CID: 157444963
• Molecular Formula: C81H102Cl2N34O9
• Molecular Weight: 1766.84 g/mol
• Exact Mass: 1764.79
• IUPAC Name: bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
• SMILES: CC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1.CC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1.CNc1cc(Nc2cccnc2OC)nc2c(-c3cn(C(C)C)nn3)cnn12.COc1ncccc1N.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(-c3cn(C(C)C)nn3)c2n1
• InChI: InChI=1S/C23H29N9O3.C18H21N9O.2C17H22ClN7O2.C6H8N2O/c1-14(2)31-13-17(28-29-31)15-12-25-32-19(30(6)22(33)35-23(3,4)5)11-18(27-20(15)32)26-16-9-8-10-24-21(16)34-7;1-11(2)26-10-14(24-25-26)12-9-21-27-16(19-3)8-15(23-17(12)27)22-13-6-5-7-20-18(13)28-4;2*1-10(2)24-9-12(21-22-24)11-8-19-25-14(7-13(18)20-15(11)25)23(6)16(26)27-17(3,4)5;1-9-6-5(7)3-2-4-8-6/h8-14H,1-7H3,(H,26,27);5-11,19H,1-4H3,(H,22,23);2*7-10H,1-6H3;2-4H,7H2,1H3
• InChIKey: BSCPGSVOEXFYFN-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 460.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.84
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

The IUPAC name of bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 157444963) is bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

What is the SMILES notation for bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

The canonical SMILES for bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1.CC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1.CNc1cc(Nc2cccnc2OC)nc2c(-c3cn(C(C)C)nn3)cnn12.COc1ncccc1N.COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(-c3cn(C(C)C)nn3)c2n1.

What is the InChIKey of bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

The InChIKey is BSCPGSVOEXFYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O3.C18H21N9O.2C17H22ClN7O2.C6H8N2O/c1-14(2)31-13-17(28-29-31)15-12-25-32-19(30(6)22(33)35-23(3,4)5)11-18(27-20(15)32)26-16-9-8-10-24-21(16)34-7;1-11(2)26-10-14(24-25-26)12-9-21-27-16(19-3)8-15(23-17(12)27)22-13-6-5-7-20-18(13)28-4;2*1-10(2)24-9-12(21-22-24)11-8-19-25-14(7-13(18)20-15(11)25)23(6)16(26)27-17(3,4)5;1-9-6-5(7)3-2-4-8-6/h8-14H,1-7H3,(H,26,27);5-11,19H,1-4H3,(H,22,23);2*7-10H,1-6H3;2-4H,7H2,1H3.

What are the key properties of bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 1766.84 g/mol, XLogP of 14.70, 19 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;2-methoxypyridin-3-amine;5-N-(2-methoxy-3-pyridinyl)-7-N-methyl-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 157444963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).