2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile

C32H36N10O — CID 163700503

About 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile

2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile (PubChem CID 163700503) has the molecular formula C32H36N10O and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile
• PubChem CID: 163700503
• Molecular Formula: C32H36N10O
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile
• SMILES: CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(C(C#N)=CNC(C)C)cc3)CC4)cn2)CC1
• InChI: InChI=1S/C32H36N10O/c1-20(2)34-17-25(15-33)22-5-7-23(8-6-22)31-29-28(39-40(31)4)10-9-24-16-35-32(38-30(24)29)37-26-18-36-42(19-26)27-11-13-41(14-12-27)21(3)43/h5-8,16-20,27,34H,9-14H2,1-4H3,(H,35,37,38)
• InChIKey: KAODFAVDOVLRJI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 129.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile?

The IUPAC name of 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile (CID 163700503) is 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile.

What is the SMILES notation for 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile?

The canonical SMILES for 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile is CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(C(C#N)=CNC(C)C)cc3)CC4)cn2)CC1.

What is the InChIKey of 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile?

The InChIKey is KAODFAVDOVLRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O/c1-20(2)34-17-25(15-33)22-5-7-23(8-6-22)31-29-28(39-40(31)4)10-9-24-16-35-32(38-30(24)29)37-26-18-36-42(19-26)27-11-13-41(14-12-27)21(3)43/h5-8,16-20,27,34H,9-14H2,1-4H3,(H,35,37,38).

What are the key properties of 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile?

2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile has a molecular weight of 576.71 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-3-(propan-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 163700503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).