N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide

C27H34ClN9O3 — CID 22252454

About N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide

N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide (PubChem CID 22252454) has the molecular formula C27H34ClN9O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide
• PubChem CID: 22252454
• Molecular Formula: C27H34ClN9O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide
• SMILES: Cc1nn(C)c2ncc(NC(=O)N(C=O)c3ccc(Cl)c(C(=O)N4CCN(C)CC4)c3)c(N3CCN(C)CC3)c12
• InChI: InChI=1S/C27H34ClN9O3/c1-18-23-24(35-11-7-32(2)8-12-35)22(16-29-25(23)34(4)31-18)30-27(40)37(17-38)19-5-6-21(28)20(15-19)26(39)36-13-9-33(3)10-14-36/h5-6,15-17H,7-14H2,1-4H3,(H,30,40)
• InChIKey: POQSPLLACAEBCW-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide?

The IUPAC name of N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide (CID 22252454) is N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide.

What is the SMILES notation for N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide?

The canonical SMILES for N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide is Cc1nn(C)c2ncc(NC(=O)N(C=O)c3ccc(Cl)c(C(=O)N4CCN(C)CC4)c3)c(N3CCN(C)CC3)c12.

What is the InChIKey of N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide?

The InChIKey is POQSPLLACAEBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN9O3/c1-18-23-24(35-11-7-32(2)8-12-35)22(16-29-25(23)34(4)31-18)30-27(40)37(17-38)19-5-6-21(28)20(15-19)26(39)36-13-9-33(3)10-14-36/h5-6,15-17H,7-14H2,1-4H3,(H,30,40).

What are the key properties of N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide?

N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide has a molecular weight of 568.08 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]-N-[[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]carbamoyl]formamide is sourced from PubChem (CID 22252454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).