N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C28H36N6O2S — CID 118889504

IUPACN-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C28H36N6O2S/c1-19-7-10-25(17-26(19)37(35,36)33-24-5-4-6-24)30-27-20(2)18-29-28(32-27)31-23-11-8-21(9-12-23)22-13-15-34(3)16-14-22/h7-12,17-18,22,24,33H,4-6,13-16H2,1-3H3,(H2,29,30,31,32)
InChIKeyCSGPQJQEQVLZHU-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.22
Rot. Bonds8

About N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 118889504) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID118889504
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC NameN-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C28H36N6O2S/c1-19-7-10-25(17-26(19)37(35,36)33-24-5-4-6-24)30-27-20(2)18-29-28(32-27)31-23-11-8-21(9-12-23)22-13-15-34(3)16-14-22/h7-12,17-18,22,24,33H,4-6,13-16H2,1-3H3,(H2,29,30,31,32)
InChIKeyCSGPQJQEQVLZHU-UHFFFAOYSA-N
XLogP5.22
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 118889504) is N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1ccc(Nc2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is CSGPQJQEQVLZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-19-7-10-25(17-26(19)37(35,36)33-24-5-4-6-24)30-27-20(2)18-29-28(32-27)31-23-11-8-21(9-12-23)22-13-15-34(3)16-14-22/h7-12,17-18,22,24,33H,4-6,13-16H2,1-3H3,(H2,29,30,31,32).
What are the key properties of N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 520.70 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118889504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).