N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H54N14O7 — CID 137449845

About N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449845) has the molecular formula C42H54N14O7 and a molecular weight of 866.98 g/mol. Its IUPAC name is N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137449845
• Molecular Formula: C42H54N14O7
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.43
• IUPAC Name: N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NOC(C)(C)CCNc3cc(Nc4cccn(C5CCC(OC)CC5)c4=O)nc4c(C(=O)NCC(C)CO)cnn34)cnn12
• InChI: InChI=1S/C42H54N14O7/c1-25(24-57)21-46-38(58)28-22-48-56-35(20-33(52-36(28)56)50-31-10-8-18-54(41(31)60)26-11-13-27(61-5)14-12-26)44-17-15-42(2,3)63-53-39(59)29-23-47-55-34(43-4)19-32(51-37(29)55)49-30-9-7-16-45-40(30)62-6/h7-10,16,18-20,22-23,25-27,43-44,57H,11-15,17,21,24H2,1-6H3,(H,46,58)(H,49,51)(H,50,52)(H,53,59)
• InChIKey: PQVSFYSCSDPNKH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 249.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449845) is N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NOC(C)(C)CCNc3cc(Nc4cccn(C5CCC(OC)CC5)c4=O)nc4c(C(=O)NCC(C)CO)cnn34)cnn12.

What is the InChIKey of N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PQVSFYSCSDPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N14O7/c1-25(24-57)21-46-38(58)28-22-48-56-35(20-33(52-36(28)56)50-31-10-8-18-54(41(31)60)26-11-13-27(61-5)14-12-26)44-17-15-42(2,3)63-53-39(59)29-23-47-55-34(43-4)19-32(51-37(29)55)49-30-9-7-16-45-40(30)62-6/h7-10,16,18-20,22-23,25-27,43-44,57H,11-15,17,21,24H2,1-6H3,(H,46,58)(H,49,51)(H,50,52)(H,53,59).

What are the key properties of N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 866.98 g/mol, XLogP of 4.30, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylbutan-2-yl]oxy-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).