3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide

C27H36N8OS — CID 143453227

IUPAC3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)NC2CCNCC2)c1
InChIInChI=1S/C27H36N8OS/c1-20-19-29-27(31-21-6-8-24(9-7-21)35-16-14-34(2)15-17-35)32-26(20)30-23-4-3-5-25(18-23)37(36)33-22-10-12-28-13-11-22/h3-9,18-19,22,28,33H,10-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyVZDOIVIZZFWQAO-UHFFFAOYSA-N
MW520.71 g/mol
LogP3.39
Rot. Bonds8

About 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide

3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide (PubChem CID 143453227) has the molecular formula C27H36N8OS and a molecular weight of 520.71 g/mol. Its IUPAC name is 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide.

Molecular Properties

Compound Name3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide
PubChem CID143453227
Molecular FormulaC27H36N8OS
Molecular Weight520.71 g/mol
Exact Mass520.27
IUPAC Name3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)NC2CCNCC2)c1
InChIInChI=1S/C27H36N8OS/c1-20-19-29-27(31-21-6-8-24(9-7-21)35-16-14-34(2)15-17-35)32-26(20)30-23-4-3-5-25(18-23)37(36)33-22-10-12-28-13-11-22/h3-9,18-19,22,28,33H,10-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyVZDOIVIZZFWQAO-UHFFFAOYSA-N
XLogP3.39
TPSA97.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.39
H-Bond Donors ≤ 54
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-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196208
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 58412665
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
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
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
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
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 176779965
N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 143453247

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide?
The IUPAC name of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide (CID 143453227) is 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide.
What is the SMILES notation for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide?
The canonical SMILES for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)NC2CCNCC2)c1.
What is the InChIKey of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide?
The InChIKey is VZDOIVIZZFWQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8OS/c1-20-19-29-27(31-21-6-8-24(9-7-21)35-16-14-34(2)15-17-35)32-26(20)30-23-4-3-5-25(18-23)37(36)33-22-10-12-28-13-11-22/h3-9,18-19,22,28,33H,10-17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide?
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide has a molecular weight of 520.71 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide is sourced from PubChem (CID 143453227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).