2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide

C32H33ClN6O2S — CID 143609709

About 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide

2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide (PubChem CID 143609709) has the molecular formula C32H33ClN6O2S and a molecular weight of 601.18 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide
• PubChem CID: 143609709
• Molecular Formula: C32H33ClN6O2S
• Molecular Weight: 601.18 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4ccc(SCCCN5CCCC5)cc4)nc3)c2)c1
• InChI: InChI=1S/C32H33ClN6O2S/c1-22-6-4-7-23(18-22)30(40)36-25-10-13-29(33)28(19-25)31(41)37-26-20-34-32(35-21-26)38-24-8-11-27(12-9-24)42-17-5-16-39-14-2-3-15-39/h4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38)
• InChIKey: FNDHNFSNADIMFE-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.18
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide?

The IUPAC name of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide (CID 143609709) is 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide?

The canonical SMILES for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide is Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(Nc4ccc(SCCCN5CCCC5)cc4)nc3)c2)c1.

What is the InChIKey of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide?

The InChIKey is FNDHNFSNADIMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O2S/c1-22-6-4-7-23(18-22)30(40)36-25-10-13-29(33)28(19-25)31(41)37-26-20-34-32(35-21-26)38-24-8-11-27(12-9-24)42-17-5-16-39-14-2-3-15-39/h4,6-13,18-21H,2-3,5,14-17H2,1H3,(H,36,40)(H,37,41)(H,34,35,38).

What are the key properties of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide?

2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 601.18 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 143609709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).