2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C30H30ClN7O3 — CID 129257188

About 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 129257188) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 129257188
• Molecular Formula: C30H30ClN7O3
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=C(C=O)CNCc1ccc(Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)cc1
• InChI: InChI=1S/C30H30ClN7O3/c1-19(18-39)15-33-16-20-8-10-21(11-9-20)35-22-12-13-26(27(14-22)41-3)37-30-34-17-24(31)28(38-30)36-25-7-5-4-6-23(25)29(40)32-2/h4-14,17-18,33,35H,1,15-16H2,2-3H3,(H,32,40)(H2,34,36,37,38)
• InChIKey: FTVWJKPYYXQJPS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 129.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 129257188) is 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=C(C=O)CNCc1ccc(Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)cc1.

What is the InChIKey of 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is FTVWJKPYYXQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-19(18-39)15-33-16-20-8-10-21(11-9-20)35-22-12-13-26(27(14-22)41-3)37-30-34-17-24(31)28(38-30)36-25-7-5-4-6-23(25)29(40)32-2/h4-14,17-18,33,35H,1,15-16H2,2-3H3,(H,32,40)(H2,34,36,37,38).

What are the key properties of 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 572.07 g/mol, XLogP of 5.57, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 129257188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).