1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H24ClFN8O5S — CID 139508990

IUPAC1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H]1F
InChIInChI=1S/C20H24ClFN8O5S/c1-10(15(33-2)16-23-7-11(21)8-24-16)36(31,32)29-20-28-27-17(12-5-6-13(12)22)30(20)14-18(34-3)25-9-26-19(14)35-4/h7-10,12-13,15H,5-6H2,1-4H3,(H,28,29)/t10?,12-,13-,15?/m0/s1
InChIKeySQCSKRGVXRXOIS-YXRRJCKBSA-N
MW542.98 g/mol
LogP2.25
Rot. Bonds10

About 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139508990) has the molecular formula C20H24ClFN8O5S and a molecular weight of 542.98 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139508990
Molecular FormulaC20H24ClFN8O5S
Molecular Weight542.98 g/mol
Exact Mass542.13
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H]1F
InChIInChI=1S/C20H24ClFN8O5S/c1-10(15(33-2)16-23-7-11(21)8-24-16)36(31,32)29-20-28-27-17(12-5-6-13(12)22)30(20)14-18(34-3)25-9-26-19(14)35-4/h7-10,12-13,15H,5-6H2,1-4H3,(H,28,29)/t10?,12-,13-,15?/m0/s1
InChIKeySQCSKRGVXRXOIS-YXRRJCKBSA-N
XLogP2.25
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532094
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509101
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509058
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509135
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-hydroxycyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509127
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-fluorocyclopentyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508988
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532302
1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509266
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[(1R)-2,2-difluorocyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532017
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508976
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509144
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509036

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139508990) is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H]1F.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is SQCSKRGVXRXOIS-YXRRJCKBSA-N. The full InChI is InChI=1S/C20H24ClFN8O5S/c1-10(15(33-2)16-23-7-11(21)8-24-16)36(31,32)29-20-28-27-17(12-5-6-13(12)22)30(20)14-18(34-3)25-9-26-19(14)35-4/h7-10,12-13,15H,5-6H2,1-4H3,(H,28,29)/t10?,12-,13-,15?/m0/s1.
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 542.98 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).