N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C31H34N8O3 — CID 146498465

About N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 146498465) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146498465
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCC(N2CCCC2=O)CC1
• InChI: InChI=1S/C31H34N8O3/c1-4-30(40)36-24-15-25(28(42-3)17-27(24)38-12-9-22(10-13-38)39-11-5-6-31(39)41)35-29-16-23(32-19-33-29)20-7-8-26-21(14-20)18-34-37(26)2/h4,7-8,14-19,22H,1,5-6,9-13H2,2-3H3,(H,36,40)(H,32,33,35)
• InChIKey: FJZIMDVPJSLORQ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.50
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-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 146498465) is N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCC(N2CCCC2=O)CC1.

What is the InChIKey of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is FJZIMDVPJSLORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-4-30(40)36-24-15-25(28(42-3)17-27(24)38-12-9-22(10-13-38)39-11-5-6-31(39)41)35-29-16-23(32-19-33-29)20-7-8-26-21(14-20)18-34-37(26)2/h4,7-8,14-19,22H,1,5-6,9-13H2,2-3H3,(H,36,40)(H,32,33,35).

What are the key properties of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 566.67 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).