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

C20H25ClN8O6S — CID 139509231

IUPAC1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-hydroxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CC(O)C1
InChIInChI=1S/C20H25ClN8O6S/c1-10(15(33-2)16-22-7-12(21)8-23-16)36(31,32)28-20-27-26-17(11-5-13(30)6-11)29(20)14-18(34-3)24-9-25-19(14)35-4/h7-11,13,15,30H,5-6H2,1-4H3,(H,27,28)
InChIKeyHPGRGIMXGPPJTA-UHFFFAOYSA-N
MW540.99 g/mol
LogP1.27
Rot. Bonds10

About 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

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 (PubChem CID 139509231) has the molecular formula C20H25ClN8O6S and a molecular weight of 540.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-hydroxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139509231
Molecular FormulaC20H25ClN8O6S
Molecular Weight540.99 g/mol
Exact Mass540.13
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-hydroxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CC(O)C1
InChIInChI=1S/C20H25ClN8O6S/c1-10(15(33-2)16-22-7-12(21)8-23-16)36(31,32)28-20-27-26-17(11-5-13(30)6-11)29(20)14-18(34-3)24-9-25-19(14)35-4/h7-11,13,15,30H,5-6H2,1-4H3,(H,27,28)
InChIKeyHPGRGIMXGPPJTA-UHFFFAOYSA-N
XLogP1.27
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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
(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
(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
(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-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509135
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1C1CC(O)C1.
What is the InChIKey of 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?
The InChIKey is HPGRGIMXGPPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O6S/c1-10(15(33-2)16-22-7-12(21)8-23-16)36(31,32)28-20-27-26-17(11-5-13(30)6-11)29(20)14-18(34-3)24-9-25-19(14)35-4/h7-11,13,15,30H,5-6H2,1-4H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 540.99 g/mol, XLogP of 1.27, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-hydroxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).