N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide

C28H29N7O4 — CID 58441435

About N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 58441435) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 58441435
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC(n3nc(-c4ccc(OC)c(OC)c4)c4c(N)ncnc43)CC2)cc1
• InChI: InChI=1S/C28H29N7O4/c1-4-23(36)32-19-8-5-17(6-9-19)28(37)34-13-11-20(12-14-34)35-27-24(26(29)30-16-31-27)25(33-35)18-7-10-21(38-2)22(15-18)39-3/h4-10,15-16,20H,1,11-14H2,2-3H3,(H,32,36)(H2,29,30,31)
• InChIKey: GRLLLICGEJOPGE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 58441435) is N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC(n3nc(-c4ccc(OC)c(OC)c4)c4c(N)ncnc43)CC2)cc1.

What is the InChIKey of N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is GRLLLICGEJOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-4-23(36)32-19-8-5-17(6-9-19)28(37)34-13-11-20(12-14-34)35-27-24(26(29)30-16-31-27)25(33-35)18-7-10-21(38-2)22(15-18)39-3/h4-10,15-16,20H,1,11-14H2,2-3H3,(H,32,36)(H2,29,30,31).

What are the key properties of N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 527.59 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58441435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).