3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C24H31N7O2S — CID 163899257

IUPAC3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C24H31N7O2S/c1-17(2)30-34(32,33)22-9-5-7-20(15-22)27-23-18(3)16-26-24(29-23)28-19-6-4-8-21(14-19)31-12-10-25-11-13-31/h4-9,14-17,25,30H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyQIJLOQPYQFTICQ-UHFFFAOYSA-N
MW481.63 g/mol
LogP3.37
Rot. Bonds8

About 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 163899257) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID163899257
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC Name3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C24H31N7O2S/c1-17(2)30-34(32,33)22-9-5-7-20(15-22)27-23-18(3)16-26-24(29-23)28-19-6-4-8-21(14-19)31-12-10-25-11-13-31/h4-9,14-17,25,30H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKeyQIJLOQPYQFTICQ-UHFFFAOYSA-N
XLogP3.37
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 44816276
N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 44815909
N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 176779965
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
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
N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196208
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 163899257) is 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is Cc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QIJLOQPYQFTICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-17(2)30-34(32,33)22-9-5-7-20(15-22)27-23-18(3)16-26-24(29-23)28-19-6-4-8-21(14-19)31-12-10-25-11-13-31/h4-9,14-17,25,30H,10-13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 481.63 g/mol, XLogP of 3.37, 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-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 163899257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).