N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide

C24H27N9O4S — CID 134522763

IUPACN-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C2CCCN(c3ncc(C)cn3)C2)nnc1-c1ccccc1
InChIInChI=1S/C24H27N9O4S/c1-16-12-25-23(26-13-16)32-11-7-10-18(14-32)38(34,35)31-24-30-29-20(17-8-5-4-6-9-17)33(24)19-21(36-2)27-15-28-22(19)37-3/h4-6,8-9,12-13,15,18H,7,10-11,14H2,1-3H3,(H,30,31)
InChIKeyDZLIAIAZEVCPEP-UHFFFAOYSA-N
MW537.61 g/mol
LogP2.25
Rot. Bonds8

About N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide (PubChem CID 134522763) has the molecular formula C24H27N9O4S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
PubChem CID134522763
Molecular FormulaC24H27N9O4S
Molecular Weight537.61 g/mol
Exact Mass537.19
IUPAC NameN-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C2CCCN(c3ncc(C)cn3)C2)nnc1-c1ccccc1
InChIInChI=1S/C24H27N9O4S/c1-16-12-25-23(26-13-16)32-11-7-10-18(14-32)38(34,35)31-24-30-29-20(17-8-5-4-6-9-17)33(24)19-21(36-2)27-15-28-22(19)37-3/h4-6,8-9,12-13,15,18H,7,10-11,14H2,1-3H3,(H,30,31)
InChIKeyDZLIAIAZEVCPEP-UHFFFAOYSA-N
XLogP2.25
TPSA150.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

(3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
CID 146417051
(3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 134522874
(3R,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122702066
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
CID 134523564
2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 159056263
(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134522343
N-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523096
(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 122701411
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523023
N-[5-(3-bromophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522960
N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 126569615

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
The IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide (CID 134522763) is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide.
What is the SMILES notation for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
The canonical SMILES for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C2CCCN(c3ncc(C)cn3)C2)nnc1-c1ccccc1.
What is the InChIKey of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
The InChIKey is DZLIAIAZEVCPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O4S/c1-16-12-25-23(26-13-16)32-11-7-10-18(14-32)38(34,35)31-24-30-29-20(17-8-5-4-6-9-17)33(24)19-21(36-2)27-15-28-22(19)37-3/h4-6,8-9,12-13,15,18H,7,10-11,14H2,1-3H3,(H,30,31).
What are the key properties of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide has a molecular weight of 537.61 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide is sourced from PubChem (CID 134522763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).