N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide

C29H29F2N7O3 — CID 167247552

About N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide

N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide (PubChem CID 167247552) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide
• PubChem CID: 167247552
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nc(NCCN(C)C)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OC)c1
• InChI: InChI=1S/C29H29F2N7O3/c1-17-10-11-33-29(35-17)41-24-9-6-19(14-23(24)31)22-16-34-28(32-12-13-38(3)4)37-26(22)21-8-7-20(15-25(21)40-5)36-27(39)18(2)30/h6-11,14-16H,2,12-13H2,1,3-5H3,(H,36,39)(H,32,34,37)
• InChIKey: RPNKQDKBUIAMIJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 114.39 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	561.59
LogP ≤ 5	5.24
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-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide (CID 167247552) is N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2nc(NCCN(C)C)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OC)c1.

What is the InChIKey of N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?

The InChIKey is RPNKQDKBUIAMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-17-10-11-33-29(35-17)41-24-9-6-19(14-23(24)31)22-16-34-28(32-12-13-38(3)4)37-26(22)21-8-7-20(15-25(21)40-5)36-27(39)18(2)30/h6-11,14-16H,2,12-13H2,1,3-5H3,(H,36,39)(H,32,34,37).

What are the key properties of N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?

N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide has a molecular weight of 561.59 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(dimethylamino)ethylamino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 167247552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).