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

C19H23ClN8O5S — CID 139509058

IUPAC1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CC1
InChIInChI=1S/C19H23ClN8O5S/c1-10(14(31-2)15-21-7-12(20)8-22-15)34(29,30)27-19-26-25-16(11-5-6-11)28(19)13-17(32-3)23-9-24-18(13)33-4/h7-11,14H,5-6H2,1-4H3,(H,26,27)
InChIKeyAUDPAYBNCVXVNW-UHFFFAOYSA-N
MW510.96 g/mol
LogP1.91
Rot. Bonds10

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

1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509058) has the molecular formula C19H23ClN8O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139509058
Molecular FormulaC19H23ClN8O5S
Molecular Weight510.96 g/mol
Exact Mass510.12
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CC1
InChIInChI=1S/C19H23ClN8O5S/c1-10(14(31-2)15-21-7-12(20)8-22-15)34(29,30)27-19-26-25-16(11-5-6-11)28(19)13-17(32-3)23-9-24-18(13)33-4/h7-11,14H,5-6H2,1-4H3,(H,26,27)
InChIKeyAUDPAYBNCVXVNW-UHFFFAOYSA-N
XLogP1.91
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

(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
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
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
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-[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-[(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,2S)-2-fluorocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508990
(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
(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
(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-[(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-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of 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) is 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-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)nnc1C1CC1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is AUDPAYBNCVXVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O5S/c1-10(14(31-2)15-21-7-12(20)8-22-15)34(29,30)27-19-26-25-16(11-5-6-11)28(19)13-17(32-3)23-9-24-18(13)33-4/h7-11,14H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 510.96 g/mol, XLogP of 1.91, 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-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).