N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide

C23H24ClF2N7O2 — CID 129281740

About N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide (PubChem CID 129281740) has the molecular formula C23H24ClF2N7O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
• PubChem CID: 129281740
• Molecular Formula: C23H24ClF2N7O2
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3F)n2)c(OC)cc1NCCNC
• InChI: InChI=1S/C23H24ClF2N7O2/c1-4-20(34)30-17-10-18(19(35-3)11-16(17)28-9-8-27-2)31-23-29-12-13(24)22(33-23)32-21-14(25)6-5-7-15(21)26/h4-7,10-12,27-28H,1,8-9H2,2-3H3,(H,30,34)(H2,29,31,32,33)
• InChIKey: NHWUJGKVYNMJQT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 112.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide (CID 129281740) is N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3F)n2)c(OC)cc1NCCNC.

What is the InChIKey of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

The InChIKey is NHWUJGKVYNMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N7O2/c1-4-20(34)30-17-10-18(19(35-3)11-16(17)28-9-8-27-2)31-23-29-12-13(24)22(33-23)32-21-14(25)6-5-7-15(21)26/h4-7,10-12,27-28H,1,8-9H2,2-3H3,(H,30,34)(H2,29,31,32,33).

What are the key properties of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide has a molecular weight of 503.94 g/mol, XLogP of 4.66, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 129281740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).