6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile

C25H31ClN8O3 — CID 146047391

About 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile

6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 146047391) has the molecular formula C25H31ClN8O3 and a molecular weight of 527.03 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
• PubChem CID: 146047391
• Molecular Formula: C25H31ClN8O3
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.22
• IUPAC Name: 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
• SMILES: COc1c(Cl)cccc1NC1CC(Nc2ccc(N3CC[C@H](OC)C3)c(C#N)n2)NC2NN(C)C(=O)C12
• InChI: InChI=1S/C25H31ClN8O3/c1-33-25(35)22-17(28-16-6-4-5-15(26)23(16)37-3)11-21(31-24(22)32-33)30-20-8-7-19(18(12-27)29-20)34-10-9-14(13-34)36-2/h4-8,14,17,21-22,24,28,31-32H,9-11,13H2,1-3H3,(H,29,30)/t14-,17?,21?,22?,24?/m0/s1
• InChIKey: YQKHMLUFBWLZFS-OMQQXGBOSA-N
• XLogP: 1.97
• TPSA: 126.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?

The IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (CID 146047391) is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is COc1c(Cl)cccc1NC1CC(Nc2ccc(N3CC[C@H](OC)C3)c(C#N)n2)NC2NN(C)C(=O)C12.

What is the InChIKey of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?

The InChIKey is YQKHMLUFBWLZFS-OMQQXGBOSA-N. The full InChI is InChI=1S/C25H31ClN8O3/c1-33-25(35)22-17(28-16-6-4-5-15(26)23(16)37-3)11-21(31-24(22)32-33)30-20-8-7-19(18(12-27)29-20)34-10-9-14(13-34)36-2/h4-8,14,17,21-22,24,28,31-32H,9-11,13H2,1-3H3,(H,29,30)/t14-,17?,21?,22?,24?/m0/s1.

What are the key properties of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?

6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 527.03 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 146047391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).