4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide

C25H25ClN6O3S — CID 67071248

IUPAC4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC)nc3ccc(C)cc23)ncc1Cl
InChIInChI=1S/C25H25ClN6O3S/c1-4-11-36(34,35)22-8-6-5-7-19(22)30-23-17(26)14-28-25(32-23)31-20-13-21(24(33)27-3)29-18-10-9-15(2)12-16(18)20/h5-10,12-14H,4,11H2,1-3H3,(H,27,33)(H2,28,29,30,31,32)
InChIKeyGPTGXUFHXWBVRL-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.02
Rot. Bonds8

About 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide

4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide (PubChem CID 67071248) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide
PubChem CID67071248
Molecular FormulaC25H25ClN6O3S
Molecular Weight525.03 g/mol
Exact Mass524.14
IUPAC Name4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC)nc3ccc(C)cc23)ncc1Cl
InChIInChI=1S/C25H25ClN6O3S/c1-4-11-36(34,35)22-8-6-5-7-19(22)30-23-17(26)14-28-25(32-23)31-20-13-21(24(33)27-3)29-18-10-9-15(2)12-16(18)20/h5-10,12-14H,4,11H2,1-3H3,(H,27,33)(H2,28,29,30,31,32)
InChIKeyGPTGXUFHXWBVRL-UHFFFAOYSA-N
XLogP5.02
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide (CID 67071248) is 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC)nc3ccc(C)cc23)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
The InChIKey is GPTGXUFHXWBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-4-11-36(34,35)22-8-6-5-7-19(22)30-23-17(26)14-28-25(32-23)31-20-13-21(24(33)27-3)29-18-10-9-15(2)12-16(18)20/h5-10,12-14H,4,11H2,1-3H3,(H,27,33)(H2,28,29,30,31,32).
What are the key properties of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide is sourced from PubChem (CID 67071248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).