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

C24H23ClN6O3S — CID 25160013

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide
SMILESCc1ccc2nc(C(N)=O)cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2c1
InChIInChI=1S/C24H23ClN6O3S/c1-13(2)35(33,34)21-7-5-4-6-18(21)29-23-16(25)12-27-24(31-23)30-19-11-20(22(26)32)28-17-9-8-14(3)10-15(17)19/h4-13H,1-3H3,(H2,26,32)(H2,27,28,29,30,31)
InChIKeyPWVJZAPMWWZFGB-UHFFFAOYSA-N
MW511.01 g/mol
LogP4.75
Rot. Bonds7

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

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide (PubChem CID 25160013) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide
PubChem CID25160013
Molecular FormulaC24H23ClN6O3S
Molecular Weight511.01 g/mol
Exact Mass510.12
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide
SMILESCc1ccc2nc(C(N)=O)cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2c1
InChIInChI=1S/C24H23ClN6O3S/c1-13(2)35(33,34)21-7-5-4-6-18(21)29-23-16(25)12-27-24(31-23)30-19-11-20(22(26)32)28-17-9-8-14(3)10-15(17)19/h4-13H,1-3H3,(H2,26,32)(H2,27,28,29,30,31)
InChIKeyPWVJZAPMWWZFGB-UHFFFAOYSA-N
XLogP4.75
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 54.75
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-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide (CID 25160013) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide is Cc1ccc2nc(C(N)=O)cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2c1.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
The InChIKey is PWVJZAPMWWZFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-13(2)35(33,34)21-7-5-4-6-18(21)29-23-16(25)12-27-24(31-23)30-19-11-20(22(26)32)28-17-9-8-14(3)10-15(17)19/h4-13H,1-3H3,(H2,26,32)(H2,27,28,29,30,31).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methylquinoline-2-carboxamide has a molecular weight of 511.01 g/mol, XLogP of 4.75, 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]-6-methylquinoline-2-carboxamide is sourced from PubChem (CID 25160013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).