N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide

C25H30ClN7O2S — CID 140802738

IUPACN-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C25H30ClN7O2S/c1-17-16-27-25(28-19-4-6-20(7-5-19)33-13-11-32(2)12-14-33)30-24(17)29-22-10-3-18(26)15-23(22)31-36(34,35)21-8-9-21/h3-7,10,15-16,21,31H,8-9,11-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyYBJXFRYKOWQSFO-UHFFFAOYSA-N
MW528.08 g/mol
LogP4.58
Rot. Bonds8

About N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide

N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (PubChem CID 140802738) has the molecular formula C25H30ClN7O2S and a molecular weight of 528.08 g/mol. Its IUPAC name is N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
PubChem CID140802738
Molecular FormulaC25H30ClN7O2S
Molecular Weight528.08 g/mol
Exact Mass527.19
IUPAC NameN-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C25H30ClN7O2S/c1-17-16-27-25(28-19-4-6-20(7-5-19)33-13-11-32(2)12-14-33)30-24(17)29-22-10-3-18(26)15-23(22)31-36(34,35)21-8-9-21/h3-7,10,15-16,21,31H,8-9,11-14H2,1-2H3,(H2,27,28,29,30)
InChIKeyYBJXFRYKOWQSFO-UHFFFAOYSA-N
XLogP4.58
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 16722996
N-[4-[[2-(5-chloro-2,4-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25074098
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118280079
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 58412665
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889444

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (CID 140802738) is N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The InChIKey is YBJXFRYKOWQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2S/c1-17-16-27-25(28-19-4-6-20(7-5-19)33-13-11-32(2)12-14-33)30-24(17)29-22-10-3-18(26)15-23(22)31-36(34,35)21-8-9-21/h3-7,10,15-16,21,31H,8-9,11-14H2,1-2H3,(H2,27,28,29,30).
What are the key properties of N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide has a molecular weight of 528.08 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 140802738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).