5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine

C23H27ClN8O3S — CID 148982954

IUPAC5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cccc(C)n2)n1[C@H](C)c1cnn(C)c1
InChIInChI=1S/C23H27ClN8O3S/c1-14-7-6-8-19(28-14)23-30-29-20(32(23)15(2)17-9-27-31(4)12-17)13-36(33,34)16(3)21(35-5)22-25-10-18(24)11-26-22/h6-12,15-16,21H,13H2,1-5H3/t15-,16+,21+/m1/s1
InChIKeyPWCDNYSZMMXQPG-XFQAVAEZSA-N
MW531.04 g/mol
LogP3.13
Rot. Bonds9

About 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (PubChem CID 148982954) has the molecular formula C23H27ClN8O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
PubChem CID148982954
Molecular FormulaC23H27ClN8O3S
Molecular Weight531.04 g/mol
Exact Mass530.16
IUPAC Name5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cccc(C)n2)n1[C@H](C)c1cnn(C)c1
InChIInChI=1S/C23H27ClN8O3S/c1-14-7-6-8-19(28-14)23-30-29-20(32(23)15(2)17-9-27-31(4)12-17)13-36(33,34)16(3)21(35-5)22-25-10-18(24)11-26-22/h6-12,15-16,21H,13H2,1-5H3/t15-,16+,21+/m1/s1
InChIKeyPWCDNYSZMMXQPG-XFQAVAEZSA-N
XLogP3.13
TPSA130.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine with MolForge

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Related Compounds

5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
CID 159348581
5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine;5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
CID 159348579
5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 157093718
5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159525044
5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158927262
4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole
CID 147383974
2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 162032330
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158841651
5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 160800134
4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole
CID 146931022
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile
CID 160584510
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?
The IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (CID 148982954) is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cccc(C)n2)n1[C@H](C)c1cnn(C)c1.
What is the InChIKey of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?
The InChIKey is PWCDNYSZMMXQPG-XFQAVAEZSA-N. The full InChI is InChI=1S/C23H27ClN8O3S/c1-14-7-6-8-19(28-14)23-30-29-20(32(23)15(2)17-9-27-31(4)12-17)13-36(33,34)16(3)21(35-5)22-25-10-18(24)11-26-22/h6-12,15-16,21H,13H2,1-5H3/t15-,16+,21+/m1/s1.
What are the key properties of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine has a molecular weight of 531.04 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is sourced from PubChem (CID 148982954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).