N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C30H37FN8O2 — CID 134228534

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228534) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 134228534
• Molecular Formula: C30H37FN8O2
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H37FN8O2/c1-9-27(40)33-23-16-24(26(41-8)17-25(23)38(6)13-12-37(4)5)35-30-32-11-10-22(34-30)19-14-20-28(21(31)15-19)36-39(7)29(20)18(2)3/h9-11,14-18H,1,12-13H2,2-8H3,(H,33,40)(H,32,34,35)
• InChIKey: BVKDTJCCGUSATM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.17
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-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228534) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is BVKDTJCCGUSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-9-27(40)33-23-16-24(26(41-8)17-25(23)38(6)13-12-37(4)5)35-30-32-11-10-22(34-30)19-14-20-28(21(31)15-19)36-39(7)29(20)18(2)3/h9-11,14-18H,1,12-13H2,2-8H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 560.68 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).