(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol

C22H22ClN7O5S — CID 158066012

IUPAC(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
SMILESCOc1ccnc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H22ClN7O5S/c1-13(19(31)20-26-10-15(23)11-27-20)36(32,33)12-17-28-29-21(14-5-4-7-24-9-14)30(17)18-16(34-2)6-8-25-22(18)35-3/h4-11,13,19,31H,12H2,1-3H3/t13-,19-/m1/s1
InChIKeyNKRRGUHHEZFWFP-BFUOFWGJSA-N
MW531.98 g/mol
LogP2.22
Rot. Bonds9

About (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol

(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol (PubChem CID 158066012) has the molecular formula C22H22ClN7O5S and a molecular weight of 531.98 g/mol. Its IUPAC name is (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
PubChem CID158066012
Molecular FormulaC22H22ClN7O5S
Molecular Weight531.98 g/mol
Exact Mass531.11
IUPAC Name(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
SMILESCOc1ccnc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H22ClN7O5S/c1-13(19(31)20-26-10-15(23)11-27-20)36(32,33)12-17-28-29-21(14-5-4-7-24-9-14)30(17)18-16(34-2)6-8-25-22(18)35-3/h4-11,13,19,31H,12H2,1-3H3/t13-,19-/m1/s1
InChIKeyNKRRGUHHEZFWFP-BFUOFWGJSA-N
XLogP2.22
TPSA155.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-[(2S,3R)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158660042
(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 146945553
2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
CID 149170595
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 153064701
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 147770259
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 161499866
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 159174105
5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158917540
2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 159354939

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol?
The IUPAC name of (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol (CID 158066012) is (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol.
What is the SMILES notation for (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol?
The canonical SMILES for (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol is COc1ccnc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2ncc(Cl)cn2)nnc1-c1cccnc1.
What is the InChIKey of (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol?
The InChIKey is NKRRGUHHEZFWFP-BFUOFWGJSA-N. The full InChI is InChI=1S/C22H22ClN7O5S/c1-13(19(31)20-26-10-15(23)11-27-20)36(32,33)12-17-28-29-21(14-5-4-7-24-9-14)30(17)18-16(34-2)6-8-25-22(18)35-3/h4-11,13,19,31H,12H2,1-3H3/t13-,19-/m1/s1.
What are the key properties of (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol?
(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol has a molecular weight of 531.98 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol is sourced from PubChem (CID 158066012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).