N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide

C31H36ClN7O2 — CID 146246805

About N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide (PubChem CID 146246805) has the molecular formula C31H36ClN7O2 and a molecular weight of 574.13 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide
• PubChem CID: 146246805
• Molecular Formula: C31H36ClN7O2
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.26
• IUPAC Name: N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(C)C)n2)c(OC)cc1C#CCN1CCN(C)CC1
• InChI: InChI=1S/C31H36ClN7O2/c1-6-29(40)34-26-19-27(28(41-5)18-22(26)10-9-13-39-16-14-38(4)15-17-39)36-31-33-20-24(32)30(37-31)35-25-12-8-7-11-23(25)21(2)3/h6-8,11-12,18-21H,1,13-17H2,2-5H3,(H,34,40)(H2,33,35,36,37)
• InChIKey: CWSFMJBVQXGZQC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide (CID 146246805) is N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(C)C)n2)c(OC)cc1C#CCN1CCN(C)CC1.

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

The InChIKey is CWSFMJBVQXGZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O2/c1-6-29(40)34-26-19-27(28(41-5)18-22(26)10-9-13-39-16-14-38(4)15-17-39)36-31-33-20-24(32)30(37-31)35-25-12-8-7-11-23(25)21(2)3/h6-8,11-12,18-21H,1,13-17H2,2-5H3,(H,34,40)(H2,33,35,36,37).

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

N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide has a molecular weight of 574.13 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146246805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).