N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C35H43FN8O2 — CID 135369274

About N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 135369274) has the molecular formula C35H43FN8O2 and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 135369274
• Molecular Formula: C35H43FN8O2
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.35
• IUPAC Name: N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cn(C(C)C)c4ccc(F)cc34)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H43FN8O2/c1-6-35(45)40-29-18-30(33(46-5)20-32(29)43-11-9-25(10-12-43)42-15-13-41(4)14-16-42)39-34-19-28(37-22-38-34)27-21-44(23(2)3)31-8-7-24(36)17-26(27)31/h6-8,17-23,25H,1,9-16H2,2-5H3,(H,40,45)(H,37,38,39)
• InChIKey: AZQHBPRSENLKNC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	5.91
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-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 135369274) is N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cn(C(C)C)c4ccc(F)cc34)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is AZQHBPRSENLKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O2/c1-6-35(45)40-29-18-30(33(46-5)20-32(29)43-11-9-25(10-12-43)42-15-13-41(4)14-16-42)39-34-19-28(37-22-38-34)27-21-44(23(2)3)31-8-7-24(36)17-26(27)31/h6-8,17-23,25H,1,9-16H2,2-5H3,(H,40,45)(H,37,38,39).

What are the key properties of N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 626.78 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 135369274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).