5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide

C29H33ClN6O4S — CID 58374566

IUPAC5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC(C)=NC1
InChIInChI=1S/C29H33ClN6O4S/c1-16(2)40-25-13-20(19-11-18(5)32-14-19)21(28(37)31-6)12-24(25)35-29-33-15-22(30)27(36-29)34-23-9-7-8-10-26(23)41(38,39)17(3)4/h7-13,15-17H,14H2,1-6H3,(H,31,37)(H2,33,34,35,36)
InChIKeyMKTYSGPTTXMCAC-UHFFFAOYSA-N
MW597.14 g/mol
LogP5.80
Rot. Bonds10

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide (PubChem CID 58374566) has the molecular formula C29H33ClN6O4S and a molecular weight of 597.14 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide
PubChem CID58374566
Molecular FormulaC29H33ClN6O4S
Molecular Weight597.14 g/mol
Exact Mass596.20
IUPAC Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC(C)=NC1
InChIInChI=1S/C29H33ClN6O4S/c1-16(2)40-25-13-20(19-11-18(5)32-14-19)21(28(37)31-6)12-24(25)35-29-33-15-22(30)27(36-29)34-23-9-7-8-10-26(23)41(38,39)17(3)4/h7-13,15-17H,14H2,1-6H3,(H,31,37)(H2,33,34,35,36)
InChIKeyMKTYSGPTTXMCAC-UHFFFAOYSA-N
XLogP5.80
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.14
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide?
The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide (CID 58374566) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide?
The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CC(C)=NC1.
What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide?
The InChIKey is MKTYSGPTTXMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4S/c1-16(2)40-25-13-20(19-11-18(5)32-14-19)21(28(37)31-6)12-24(25)35-29-33-15-22(30)27(36-29)34-23-9-7-8-10-26(23)41(38,39)17(3)4/h7-13,15-17H,14H2,1-6H3,(H,31,37)(H2,33,34,35,36).
What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide?
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide has a molecular weight of 597.14 g/mol, XLogP of 5.80, 10 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-2-(5-methyl-2H-pyrrol-3-yl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 58374566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).