5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide

C29H37ClN6O4S — CID 59764514

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 59764514) has the molecular formula C29H37ClN6O4S and a molecular weight of 601.17 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
• PubChem CID: 59764514
• Molecular Formula: C29H37ClN6O4S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.23
• IUPAC Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
• SMILES: CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1CN1CCCC1
• InChI: InChI=1S/C29H37ClN6O4S/c1-18(2)40-25-14-20(17-36-12-8-9-13-36)21(28(37)31-5)15-24(25)34-29-32-16-22(30)27(35-29)33-23-10-6-7-11-26(23)41(38,39)19(3)4/h6-7,10-11,14-16,18-19H,8-9,12-13,17H2,1-5H3,(H,31,37)(H2,32,33,34,35)
• InChIKey: ZCXOLBJOVHFPKE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide?

The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide (CID 59764514) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide.

What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide?

The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1CN1CCCC1.

What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide?

The InChIKey is ZCXOLBJOVHFPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4S/c1-18(2)40-25-14-20(17-36-12-8-9-13-36)21(28(37)31-5)15-24(25)34-29-32-16-22(30)27(35-29)33-23-10-6-7-11-26(23)41(38,39)19(3)4/h6-7,10-11,14-16,18-19H,8-9,12-13,17H2,1-5H3,(H,31,37)(H2,32,33,34,35).

What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide?

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 601.17 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 59764514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).