5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C15H18N6S — CID 95307766

IUPAC5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC[C@H]3Cn3cncn3)c2c1C
InChIInChI=1S/C15H18N6S/c1-10-11(2)22-15-13(10)14(17-8-18-15)21-5-3-4-12(21)6-20-9-16-7-19-20/h7-9,12H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyFNRKWZIYOGVWLT-LBPRGKRZSA-N
MW314.42 g/mol
LogP2.57
Rot. Bonds3

About 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 95307766) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID95307766
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC[C@H]3Cn3cncn3)c2c1C
InChIInChI=1S/C15H18N6S/c1-10-11(2)22-15-13(10)14(17-8-18-15)21-5-3-4-12(21)6-20-9-16-7-19-20/h7-9,12H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyFNRKWZIYOGVWLT-LBPRGKRZSA-N
XLogP2.57
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-4-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 95307765
4-[2-(2-chloroethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 63392508
6-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95305714
5,6-dimethyl-4-[2-(2-methylphenyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 71891726
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
4-(3-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80672734
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
6-tert-butyl-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 95305570
2-methyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95291938
5,6-dimethyl-4-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 97211592
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 9279863

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 95307766) is 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCC[C@H]3Cn3cncn3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is FNRKWZIYOGVWLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N6S/c1-10-11(2)22-15-13(10)14(17-8-18-15)21-5-3-4-12(21)6-20-9-16-7-19-20/h7-9,12H,3-6H2,1-2H3/t12-/m0/s1.
What are the key properties of 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 314.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 95307766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).