5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine

C24H30ClF2N7O4S — CID 158913554

IUPAC5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
SMILESCOc1ncnc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@H]1C(F)F
InChIInChI=1S/C24H30ClF2N7O4S/c1-12(2)38-20(22-28-8-15(25)9-29-22)14(4)39(35,36)10-18-32-33-23(17-7-6-16(17)21(26)27)34(18)19-13(3)30-11-31-24(19)37-5/h8-9,11-12,14,16-17,20-21H,6-7,10H2,1-5H3/t14-,16+,17-,20+/m0/s1
InChIKeyJGYISPLNUPJKOP-DZIWXPPMSA-N
MW586.07 g/mol
LogP4.05
Rot. Bonds11

About 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine

5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine (PubChem CID 158913554) has the molecular formula C24H30ClF2N7O4S and a molecular weight of 586.07 g/mol. Its IUPAC name is 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine.

Molecular Properties

Compound Name5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
PubChem CID158913554
Molecular FormulaC24H30ClF2N7O4S
Molecular Weight586.07 g/mol
Exact Mass585.17
IUPAC Name5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
SMILESCOc1ncnc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@H]1C(F)F
InChIInChI=1S/C24H30ClF2N7O4S/c1-12(2)38-20(22-28-8-15(25)9-29-22)14(4)39(35,36)10-18-32-33-23(17-7-6-16(17)21(26)27)34(18)19-13(3)30-11-31-24(19)37-5/h8-9,11-12,14,16-17,20-21H,6-7,10H2,1-5H3/t14-,16+,17-,20+/m0/s1
InChIKeyJGYISPLNUPJKOP-DZIWXPPMSA-N
XLogP4.05
TPSA134.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.07
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine with MolForge

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Related Compounds

5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
CID 160519053
5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158175286
3-(5-chloropyrimidin-2-yl)-N-[5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 139508947
5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159342013
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 134532083
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
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
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536754
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-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536768

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?
The IUPAC name of 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine (CID 158913554) is 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine.
What is the SMILES notation for 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?
The canonical SMILES for 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine is COc1ncnc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@H]1C(F)F.
What is the InChIKey of 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?
The InChIKey is JGYISPLNUPJKOP-DZIWXPPMSA-N. The full InChI is InChI=1S/C24H30ClF2N7O4S/c1-12(2)38-20(22-28-8-15(25)9-29-22)14(4)39(35,36)10-18-32-33-23(17-7-6-16(17)21(26)27)34(18)19-13(3)30-11-31-24(19)37-5/h8-9,11-12,14,16-17,20-21H,6-7,10H2,1-5H3/t14-,16+,17-,20+/m0/s1.
What are the key properties of 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?
5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine has a molecular weight of 586.07 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-[(1S,2R)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine is sourced from PubChem (CID 158913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).