N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H32N8O2 — CID 146498144

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

N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498144) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498144
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N1CCCN(C)CC1
• InChI: InChI=1S/C28H32N8O2/c1-5-28(37)33-22-14-23(26(38-4)16-25(22)36-10-6-9-34(2)11-12-36)32-27-15-21(29-18-30-27)19-7-8-20-17-31-35(3)24(20)13-19/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,33,37)(H,29,30,32)
• InChIKey: OLJGLLINKHVHFR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.05
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-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498144) is N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N1CCCN(C)CC1.

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

The InChIKey is OLJGLLINKHVHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-5-28(37)33-22-14-23(26(38-4)16-25(22)36-10-6-9-34(2)11-12-36)32-27-15-21(29-18-30-27)19-7-8-20-17-31-35(3)24(20)13-19/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,33,37)(H,29,30,32).

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

N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 512.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).