N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide

C29H35FN8O2 — CID 146498483

About N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide

N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide (PubChem CID 146498483) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498483
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1c(N(C)CCN(C)C(C)C)cc(OC)c(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c1F
• InChI: InChI=1S/C29H35FN8O2/c1-8-26(39)35-28-23(37(5)12-11-36(4)18(2)3)15-24(40-7)29(27(28)30)34-25-14-21(31-17-32-25)19-9-10-22-20(13-19)16-33-38(22)6/h8-10,13-18H,1,11-12H2,2-7H3,(H,35,39)(H,31,32,34)
• InChIKey: NPQLXUYPYOWHGW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.82
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-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide (CID 146498483) is N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1c(N(C)CCN(C)C(C)C)cc(OC)c(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c1F.

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

The InChIKey is NPQLXUYPYOWHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-8-26(39)35-28-23(37(5)12-11-36(4)18(2)3)15-24(40-7)29(27(28)30)34-25-14-21(31-17-32-25)19-9-10-22-20(13-19)16-33-38(22)6/h8-10,13-18H,1,11-12H2,2-7H3,(H,35,39)(H,31,32,34).

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

N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 546.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-6-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).