5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C25H33FN8O6S — CID 148811117

IUPAC5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1
InChIInChI=1S/C25H33FN8O6S/c1-15(2)40-17-8-18(12-33(11-17)25-27-9-16(26)10-28-25)41(35,36)13-20-31-32-22(19-6-5-7-39-19)34(20)21-23(37-3)29-14-30-24(21)38-4/h9-10,14-15,17-19H,5-8,11-13H2,1-4H3/t17-,18-,19+/m1/s1
InChIKeyOPXUMXKSWQVJFF-QRVBRYPASA-N
MW592.65 g/mol
LogP1.84
Rot. Bonds10

About 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 148811117) has the molecular formula C25H33FN8O6S and a molecular weight of 592.65 g/mol. Its IUPAC name is 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
PubChem CID148811117
Molecular FormulaC25H33FN8O6S
Molecular Weight592.65 g/mol
Exact Mass592.22
IUPAC Name5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
SMILESCOc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1
InChIInChI=1S/C25H33FN8O6S/c1-15(2)40-17-8-18(12-33(11-17)25-27-9-16(26)10-28-25)41(35,36)13-20-31-32-22(19-6-5-7-39-19)34(20)21-23(37-3)29-14-30-24(21)38-4/h9-10,14-15,17-19H,5-8,11-13H2,1-4H3/t17-,18-,19+/m1/s1
InChIKeyOPXUMXKSWQVJFF-QRVBRYPASA-N
XLogP1.84
TPSA156.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine with MolForge

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Launch Full Analysis

Related Compounds

(3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 161388238
(3S,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide;ethane;molecular hydrogen
CID 145396970
2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine
CID 162024960
(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 147861299
5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159623740
N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 140875634
N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 140875632
(3R,5S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 134522874
1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 126568332
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
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 160843866
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
The IUPAC name of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 148811117) is 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1.
What is the InChIKey of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
The InChIKey is OPXUMXKSWQVJFF-QRVBRYPASA-N. The full InChI is InChI=1S/C25H33FN8O6S/c1-15(2)40-17-8-18(12-33(11-17)25-27-9-16(26)10-28-25)41(35,36)13-20-31-32-22(19-6-5-7-39-19)34(20)21-23(37-3)29-14-30-24(21)38-4/h9-10,14-15,17-19H,5-8,11-13H2,1-4H3/t17-,18-,19+/m1/s1.
What are the key properties of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?
5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 592.65 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfonylmethyl]-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 148811117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).