4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide

C24H23ClN6O3S — CID 67071127

IUPAC4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(N)=O)nc3ccc(C)cc23)ncc1Cl
InChIInChI=1S/C24H23ClN6O3S/c1-3-10-35(33,34)21-7-5-4-6-18(21)29-23-16(25)13-27-24(31-23)30-19-12-20(22(26)32)28-17-9-8-14(2)11-15(17)19/h4-9,11-13H,3,10H2,1-2H3,(H2,26,32)(H2,27,28,29,30,31)
InChIKeyZBJBRZULXSMYMI-UHFFFAOYSA-N
MW511.01 g/mol
LogP4.76
Rot. Bonds8

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

4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide (PubChem CID 67071127) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide
PubChem CID67071127
Molecular FormulaC24H23ClN6O3S
Molecular Weight511.01 g/mol
Exact Mass510.12
IUPAC Name4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(N)=O)nc3ccc(C)cc23)ncc1Cl
InChIInChI=1S/C24H23ClN6O3S/c1-3-10-35(33,34)21-7-5-4-6-18(21)29-23-16(25)13-27-24(31-23)30-19-12-20(22(26)32)28-17-9-8-14(2)11-15(17)19/h4-9,11-13H,3,10H2,1-2H3,(H2,26,32)(H2,27,28,29,30,31)
InChIKeyZBJBRZULXSMYMI-UHFFFAOYSA-N
XLogP4.76
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 54.76
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]-6-methylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide (CID 67071127) is 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(N)=O)nc3ccc(C)cc23)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
The InChIKey is ZBJBRZULXSMYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-3-10-35(33,34)21-7-5-4-6-18(21)29-23-16(25)13-27-24(31-23)30-19-12-20(22(26)32)28-17-9-8-14(2)11-15(17)19/h4-9,11-13H,3,10H2,1-2H3,(H2,26,32)(H2,27,28,29,30,31).
What are the key properties of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide has a molecular weight of 511.01 g/mol, XLogP of 4.76, 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]-6-methylquinoline-2-carboxamide is sourced from PubChem (CID 67071127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).