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

C28H31FN8O2 — CID 146498174

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

N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 146498174) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 146498174
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N(C)C1CCN(C)C1
• InChI: InChI=1S/C28H31FN8O2/c1-6-28(38)34-22-11-23(26(39-5)13-25(22)36(3)18-7-8-35(2)15-18)33-27-12-21(30-16-31-27)19-9-17-14-32-37(4)24(17)10-20(19)29/h6,9-14,16,18H,1,7-8,15H2,2-5H3,(H,34,38)(H,30,31,33)
• InChIKey: TVRHPRPRMMOLEB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.19
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-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 146498174) is N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N(C)C1CCN(C)C1.

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

The InChIKey is TVRHPRPRMMOLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-6-28(38)34-22-11-23(26(39-5)13-25(22)36(3)18-7-8-35(2)15-18)33-27-12-21(30-16-31-27)19-9-17-14-32-37(4)24(17)10-20(19)29/h6,9-14,16,18H,1,7-8,15H2,2-5H3,(H,34,38)(H,30,31,33).

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

N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 530.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).