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

C25H26Cl3N7O — CID 118475673

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

N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475673) has the molecular formula C25H26Cl3N7O and a molecular weight of 546.89 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475673
• Molecular Formula: C25H26Cl3N7O
• Molecular Weight: 546.89 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(Cl)c(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1
• InChI: InChI=1S/C25H26Cl3N7O/c1-3-22(36)31-17-6-4-5-16(11-17)14-29-24-21(28)15-30-25(33-24)32-18-12-19(26)23(20(27)13-18)35-9-7-34(2)8-10-35/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,31,36)(H2,29,30,32,33)
• InChIKey: MOTCNOIFTFHPQN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.89
LogP ≤ 5	5.67
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-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475673) is N-[3-[[[5-chloro-2-[3,5-dichloro-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-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(Cl)c(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1.

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

The InChIKey is MOTCNOIFTFHPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N7O/c1-3-22(36)31-17-6-4-5-16(11-17)14-29-24-21(28)15-30-25(33-24)32-18-12-19(26)23(20(27)13-18)35-9-7-34(2)8-10-35/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,31,36)(H2,29,30,32,33).

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

N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 546.89 g/mol, XLogP of 5.67, 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-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).