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

C33H40N8O2 — CID 146561417

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

N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146561417) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146561417
• Molecular Formula: C33H40N8O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCC(N2CCCCCC2)CC1
• InChI: InChI=1S/C33H40N8O2/c1-4-33(42)38-27-18-28(37-32-19-26(34-22-35-32)23-9-10-29-24(17-23)21-36-39(29)2)31(43-3)20-30(27)41-15-11-25(12-16-41)40-13-7-5-6-8-14-40/h4,9-10,17-22,25H,1,5-8,11-16H2,2-3H3,(H,38,42)(H,34,35,37)
• InChIKey: IXFHPODMHFHNOK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	5.75
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-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146561417) is N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCC(N2CCCCCC2)CC1.

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

The InChIKey is IXFHPODMHFHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-4-33(42)38-27-18-28(37-32-19-26(34-22-35-32)23-9-10-29-24(17-23)21-36-39(29)2)31(43-3)20-30(27)41-15-11-25(12-16-41)40-13-7-5-6-8-14-40/h4,9-10,17-22,25H,1,5-8,11-16H2,2-3H3,(H,38,42)(H,34,35,37).

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

N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 580.74 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146561417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).