N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C25H27Cl2N7O — CID 118475759

About N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475759) has the molecular formula C25H27Cl2N7O and a molecular weight of 512.45 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475759
• Molecular Formula: C25H27Cl2N7O
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1
• InChI: InChI=1S/C25H27Cl2N7O/c1-3-23(35)30-18-6-4-5-17(13-18)15-28-24-21(27)16-29-25(32-24)31-19-7-8-22(20(26)14-19)34-11-9-33(2)10-12-34/h3-8,13-14,16H,1,9-12,15H2,2H3,(H,30,35)(H2,28,29,31,32)
• InChIKey: YFTFCIRIRKKHTO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475759) is N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1.

What is the InChIKey of N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is YFTFCIRIRKKHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O/c1-3-23(35)30-18-6-4-5-17(13-18)15-28-24-21(27)16-29-25(32-24)31-19-7-8-22(20(26)14-19)34-11-9-33(2)10-12-34/h3-8,13-14,16H,1,9-12,15H2,2H3,(H,30,35)(H2,28,29,31,32).

What are the key properties of N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 512.45 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).