3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile

C29H26Cl2N6O3 — CID 136621305

About 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile

3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile (PubChem CID 136621305) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile
• PubChem CID: 136621305
• Molecular Formula: C29H26Cl2N6O3
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.14
• IUPAC Name: 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile
• SMILES: COc1ccc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2
• InChI: InChI=1S/C29H26Cl2N6O3/c1-15(2)25-24-26(20-8-7-18(30)10-16(20)3)36(19-12-21(31)28(38)35(4)14-19)29(39)33-27(24)34-37(25)22-11-17(13-32)6-9-23(22)40-5/h6-12,14-15,26H,1-5H3,(H,33,34,39)
• InChIKey: MBPLVYBEMOOILY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 105.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile?

The IUPAC name of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile (CID 136621305) is 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile.

What is the SMILES notation for 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile?

The canonical SMILES for 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2.

What is the InChIKey of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile?

The InChIKey is MBPLVYBEMOOILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c1-15(2)25-24-26(20-8-7-18(30)10-16(20)3)36(19-12-21(31)28(38)35(4)14-19)29(39)33-27(24)34-37(25)22-11-17(13-32)6-9-23(22)40-5/h6-12,14-15,26H,1-5H3,(H,33,34,39).

What are the key properties of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile?

3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile has a molecular weight of 577.47 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 136621305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).