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

C25H25ClN6O3S — CID 25160011

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2cc(C)ccc2n1
InChIInChI=1S/C25H25ClN6O3S/c1-14(2)36(34,35)22-8-6-5-7-19(22)30-23-17(26)13-28-25(32-23)31-20-12-21(24(33)27-4)29-18-10-9-15(3)11-16(18)20/h5-14H,1-4H3,(H,27,33)(H2,28,29,30,31,32)
InChIKeyAXBVCXBAQKVBRK-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.02
Rot. Bonds7

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

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide (PubChem CID 25160011) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide
PubChem CID25160011
Molecular FormulaC25H25ClN6O3S
Molecular Weight525.03 g/mol
Exact Mass524.14
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2cc(C)ccc2n1
InChIInChI=1S/C25H25ClN6O3S/c1-14(2)36(34,35)22-8-6-5-7-19(22)30-23-17(26)13-28-25(32-23)31-20-12-21(24(33)27-4)29-18-10-9-15(3)11-16(18)20/h5-14H,1-4H3,(H,27,33)(H2,28,29,30,31,32)
InChIKeyAXBVCXBAQKVBRK-UHFFFAOYSA-N
XLogP5.02
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide with MolForge

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Related Compounds

2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444941
2-amino-8-methylsulfonyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122445001
N-(5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)-7-formyl-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 118036705
N-(4-(phenylsulfonyl)benzyl)quinazoline-6-carboxamide
CID 66610060
US10030016, Example 7.22.2
CID 67086327
US10030016, Example 8.6.2
CID 68162335
US11447493, Example 11
CID 151108360
N-(2-aminophenyl)-4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzamide
CID 153529323
US10030016, Example 8.6.4
CID 68160265
US11447493, Example 21
CID 156086855
US10030016, Example 8.6.15
CID 68160522
US10023557, Example 15
CID 118213052

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide (CID 25160011) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2cc(C)ccc2n1.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
The InChIKey is AXBVCXBAQKVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-14(2)36(34,35)22-8-6-5-7-19(22)30-23-17(26)13-28-25(32-23)31-20-12-21(24(33)27-4)29-18-10-9-15(3)11-16(18)20/h5-14H,1-4H3,(H,27,33)(H2,28,29,30,31,32).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 5.02, 7 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-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,6-dimethylquinoline-2-carboxamide is sourced from PubChem (CID 25160011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).