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

C26H32Cl2N8O4 — CID 87918685

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

N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride (PubChem CID 87918685) has the molecular formula C26H32Cl2N8O4 and a molecular weight of 591.50 g/mol. Its IUPAC name is N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride
• PubChem CID: 87918685
• Molecular Formula: C26H32Cl2N8O4
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride
• SMILES: Cc1nn(C)c2ncc(N(C=O)C(=O)Nc3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(N3CCN(C)CC3)c12.Cl
• InChI: InChI=1S/C26H31ClN8O4.ClH/c1-17-22-23(33-8-6-31(2)7-9-33)21(15-28-24(22)32(3)30-17)35(16-36)26(38)29-18-4-5-20(27)19(14-18)25(37)34-10-12-39-13-11-34;/h4-5,14-16H,6-13H2,1-3H3,(H,29,38);1H
• InChIKey: FFTWCGFRIZZMPZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 116.14 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	591.50
LogP ≤ 5	2.77
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-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride?

The IUPAC name of N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride (CID 87918685) is N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride.

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

The canonical SMILES for N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride is Cc1nn(C)c2ncc(N(C=O)C(=O)Nc3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(N3CCN(C)CC3)c12.Cl.

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

The InChIKey is FFTWCGFRIZZMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O4.ClH/c1-17-22-23(33-8-6-31(2)7-9-33)21(15-28-24(22)32(3)30-17)35(16-36)26(38)29-18-4-5-20(27)19(14-18)25(37)34-10-12-39-13-11-34;/h4-5,14-16H,6-13H2,1-3H3,(H,29,38);1H.

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

N-[[4-chloro-3-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride has a molecular weight of 591.50 g/mol, XLogP of 2.77, 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-(morpholine-4-carbonyl)phenyl]carbamoyl]-N-[1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridin-5-yl]formamide;hydrochloride is sourced from PubChem (CID 87918685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).