5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide

C30H39ClN6O4S — CID 25160547

IUPAC5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide
SMILESCc1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-20(5)22(29(38)33-21-11-13-37(6)14-12-21)16-25(26)35-30-32-17-23(31)28(36-30)34-24-9-7-8-10-27(24)42(39,40)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H,33,38)(H2,32,34,35,36)
InChIKeyDODUZISEJKKJCJ-UHFFFAOYSA-N
MW615.20 g/mol
LogP5.72
Rot. Bonds10

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide (PubChem CID 25160547) has the molecular formula C30H39ClN6O4S and a molecular weight of 615.20 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide
PubChem CID25160547
Molecular FormulaC30H39ClN6O4S
Molecular Weight615.20 g/mol
Exact Mass614.24
IUPAC Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide
SMILESCc1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-20(5)22(29(38)33-21-11-13-37(6)14-12-21)16-25(26)35-30-32-17-23(31)28(36-30)34-24-9-7-8-10-27(24)42(39,40)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H,33,38)(H2,32,34,35,36)
InChIKeyDODUZISEJKKJCJ-UHFFFAOYSA-N
XLogP5.72
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.20
LogP ≤ 55.72
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]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide?
The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide (CID 25160547) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide?
The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide is Cc1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C(=O)NC1CCN(C)CC1.
What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide?
The InChIKey is DODUZISEJKKJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-20(5)22(29(38)33-21-11-13-37(6)14-12-21)16-25(26)35-30-32-17-23(31)28(36-30)34-24-9-7-8-10-27(24)42(39,40)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H,33,38)(H2,32,34,35,36).
What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide?
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide has a molecular weight of 615.20 g/mol, XLogP of 5.72, 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]-2-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 25160547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).