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

C21H26ClFN8O5S — CID 139508988

IUPAC1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-fluorocyclopentyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCC(F)C1
InChIInChI=1S/C21H26ClFN8O5S/c1-11(16(34-2)17-24-8-13(22)9-25-17)37(32,33)30-21-29-28-18(12-5-6-14(23)7-12)31(21)15-19(35-3)26-10-27-20(15)36-4/h8-12,14,16H,5-7H2,1-4H3,(H,29,30)
InChIKeyIKBMPXMVFXTUJG-UHFFFAOYSA-N
MW557.01 g/mol
LogP2.64
Rot. Bonds10

About 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

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 (PubChem CID 139508988) has the molecular formula C21H26ClFN8O5S and a molecular weight of 557.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-fluorocyclopentyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139508988
Molecular FormulaC21H26ClFN8O5S
Molecular Weight557.01 g/mol
Exact Mass556.14
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-fluorocyclopentyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCC(F)C1
InChIInChI=1S/C21H26ClFN8O5S/c1-11(16(34-2)17-24-8-13(22)9-25-17)37(32,33)30-21-29-28-18(12-5-6-14(23)7-12)31(21)15-19(35-3)26-10-27-20(15)36-4/h8-12,14,16H,5-7H2,1-4H3,(H,29,30)
InChIKeyIKBMPXMVFXTUJG-UHFFFAOYSA-N
XLogP2.64
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

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,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509036
(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-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508981
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-hydroxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509231
(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-[(1R,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508990
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,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509135
(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-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509101

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCC(F)C1.
What is the InChIKey of 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?
The InChIKey is IKBMPXMVFXTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN8O5S/c1-11(16(34-2)17-24-8-13(22)9-25-17)37(32,33)30-21-29-28-18(12-5-6-14(23)7-12)31(21)15-19(35-3)26-10-27-20(15)36-4/h8-12,14,16H,5-7H2,1-4H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 557.01 g/mol, XLogP of 2.64, 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-(3-fluorocyclopentyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).