N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide

C27H35N7O2S — CID 67207259

IUPACN-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCCc1cc(NS(=O)(=O)C2CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIInChI=1S/C27H35N7O2S/c1-4-20-17-22(32-37(35,36)24-10-11-24)7-12-25(20)30-26-19(2)18-28-27(31-26)29-21-5-8-23(9-6-21)34-15-13-33(3)14-16-34/h5-9,12,17-18,24,32H,4,10-11,13-16H2,1-3H3,(H2,28,29,30,31)
InChIKeyWLSBPMLCYSOPSZ-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.49
Rot. Bonds9

About N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide

N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (PubChem CID 67207259) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
PubChem CID67207259
Molecular FormulaC27H35N7O2S
Molecular Weight521.69 g/mol
Exact Mass521.26
IUPAC NameN-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCCc1cc(NS(=O)(=O)C2CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIInChI=1S/C27H35N7O2S/c1-4-20-17-22(32-37(35,36)24-10-11-24)7-12-25(20)30-26-19(2)18-28-27(31-26)29-21-5-8-23(9-6-21)34-15-13-33(3)14-16-34/h5-9,12,17-18,24,32H,4,10-11,13-16H2,1-3H3,(H2,28,29,30,31)
InChIKeyWLSBPMLCYSOPSZ-UHFFFAOYSA-N
XLogP4.49
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.49
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-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738
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-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
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25074095
N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073792
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
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

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (CID 67207259) is N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is CCc1cc(NS(=O)(=O)C2CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C.
What is the InChIKey of N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The InChIKey is WLSBPMLCYSOPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-4-20-17-22(32-37(35,36)24-10-11-24)7-12-25(20)30-26-19(2)18-28-27(31-26)29-21-5-8-23(9-6-21)34-15-13-33(3)14-16-34/h5-9,12,17-18,24,32H,4,10-11,13-16H2,1-3H3,(H2,28,29,30,31).
What are the key properties of N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide has a molecular weight of 521.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 67207259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).