5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

C20H19FN6S — CID 38874512

IUPAC5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCn1cnnc1[C@@H]1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C20H19FN6S/c1-26-12-24-25-18(26)14-3-2-8-27(9-14)19-17-16(10-28-20(17)23-11-22-19)13-4-6-15(21)7-5-13/h4-7,10-12,14H,2-3,8-9H2,1H3/t14-/m1/s1
InChIKeyIZXDODVCRRVWJS-CQSZACIVSA-N
MW394.48 g/mol
LogP4.01
Rot. Bonds3

About 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 38874512) has the molecular formula C20H19FN6S and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID38874512
Molecular FormulaC20H19FN6S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCn1cnnc1[C@@H]1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C20H19FN6S/c1-26-12-24-25-18(26)14-3-2-8-27(9-14)19-17-16(10-28-20(17)23-11-22-19)13-4-6-15(21)7-5-13/h4-7,10-12,14H,2-3,8-9H2,1H3/t14-/m1/s1
InChIKeyIZXDODVCRRVWJS-CQSZACIVSA-N
XLogP4.01
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methylphenyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 95576399
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
[(3R)-1-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 94381226
(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 2509845
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 29196418
2-[4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethanol
CID 86774237
4-[6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-4-yl]thiomorpholine
CID 125138768
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
CID 17441653
N-[1-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 166183717
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 94061095

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 38874512) is 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine is Cn1cnnc1[C@@H]1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)C1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is IZXDODVCRRVWJS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19FN6S/c1-26-12-24-25-18(26)14-3-2-8-27(9-14)19-17-16(10-28-20(17)23-11-22-19)13-4-6-15(21)7-5-13/h4-7,10-12,14H,2-3,8-9H2,1H3/t14-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 394.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 38874512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).