N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C24H28ClN7O2S — CID 135359296

About N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 135359296) has the molecular formula C24H28ClN7O2S and a molecular weight of 514.06 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 135359296
• Molecular Formula: C24H28ClN7O2S
• Molecular Weight: 514.06 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(NCc3cccs3)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C24H28ClN7O2S/c1-4-22(33)28-18-12-19(21(34-3)13-20(18)32-9-7-31(2)8-10-32)29-24-27-15-17(25)23(30-24)26-14-16-6-5-11-35-16/h4-6,11-13,15H,1,7-10,14H2,2-3H3,(H,28,33)(H2,26,27,29,30)
• InChIKey: GVOQUCDLBLNQDR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.06
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
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-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 135359296) is N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(NCc3cccs3)n2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is GVOQUCDLBLNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2S/c1-4-22(33)28-18-12-19(21(34-3)13-20(18)32-9-7-31(2)8-10-32)29-24-27-15-17(25)23(30-24)26-14-16-6-5-11-35-16/h4-6,11-13,15H,1,7-10,14H2,2-3H3,(H,28,33)(H2,26,27,29,30).

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

N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 514.06 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 135359296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).