N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide

C23H26ClN5O2S — CID 25074098

IUPACN-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCc1cc(C)c(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-13-9-14(2)21(11-19(13)24)27-23-25-12-16(4)22(28-23)26-20-8-5-17(10-15(20)3)29-32(30,31)18-6-7-18/h5,8-12,18,29H,6-7H2,1-4H3,(H2,25,26,27,28)
InChIKeyYOSJMJAWRBYDPV-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.75
Rot. Bonds7

About N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide

N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (PubChem CID 25074098) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
PubChem CID25074098
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCc1cc(C)c(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-13-9-14(2)21(11-19(13)24)27-23-25-12-16(4)22(28-23)26-20-8-5-17(10-15(20)3)29-32(30,31)18-6-7-18/h5,8-12,18,29H,6-7H2,1-4H3,(H2,25,26,27,28)
InChIKeyYOSJMJAWRBYDPV-UHFFFAOYSA-N
XLogP5.75
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (CID 25074098) is N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is Cc1cc(C)c(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc1Cl.
What is the InChIKey of N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The InChIKey is YOSJMJAWRBYDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-13-9-14(2)21(11-19(13)24)27-23-25-12-16(4)22(28-23)26-20-8-5-17(10-15(20)3)29-32(30,31)18-6-7-18/h5,8-12,18,29H,6-7H2,1-4H3,(H2,25,26,27,28).
What are the key properties of N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is sourced from PubChem (CID 25074098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).