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

C25H31N5O5S — CID 25074095

IUPACN-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCCOc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O5S/c1-6-35-22-13-18(12-21(33-4)23(22)34-5)27-25-26-14-16(3)24(29-25)28-20-10-7-17(11-15(20)2)30-36(31,32)19-8-9-19/h7,10-14,19,30H,6,8-9H2,1-5H3,(H2,26,27,28,29)
InChIKeyRAAQXNQYMMTMAO-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.90
Rot. Bonds11

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

N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (PubChem CID 25074095) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
PubChem CID25074095
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC NameN-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCCOc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O5S/c1-6-35-22-13-18(12-21(33-4)23(22)34-5)27-25-26-14-16(3)24(29-25)28-20-10-7-17(11-15(20)2)30-36(31,32)19-8-9-19/h7,10-14,19,30H,6,8-9H2,1-5H3,(H2,26,27,28,29)
InChIKeyRAAQXNQYMMTMAO-UHFFFAOYSA-N
XLogP4.90
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073792
N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073795
N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25074098
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
N-[3-[[5-chloro-2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]cyclopropanesulfonamide
CID 25073489
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
CID 143878744
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (CID 25074095) is N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is CCOc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(OC)c1OC.
What is the InChIKey of N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The InChIKey is RAAQXNQYMMTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-6-35-22-13-18(12-21(33-4)23(22)34-5)27-25-26-14-16(3)24(29-25)28-20-10-7-17(11-15(20)2)30-36(31,32)19-8-9-19/h7,10-14,19,30H,6,8-9H2,1-5H3,(H2,26,27,28,29).
What are the key properties of N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is sourced from PubChem (CID 25074095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).