2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

C20H20N6S — CID 97261580

IUPAC2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCCC[C@H]2c2ncn[nH]2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H20N6S/c1-13-23-19(26-10-6-5-9-16(26)18-21-12-22-25-18)15-11-17(27-20(15)24-13)14-7-3-2-4-8-14/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,21,22,25)/t16-/m0/s1
InChIKeyCKBUVAUKAVSGON-INIZCTEOSA-N
MW376.49 g/mol
LogP4.52
Rot. Bonds3

About 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 97261580) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID97261580
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCCC[C@H]2c2ncn[nH]2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H20N6S/c1-13-23-19(26-10-6-5-9-16(26)18-21-12-22-25-18)15-11-17(27-20(15)24-13)14-7-3-2-4-8-14/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,21,22,25)/t16-/m0/s1
InChIKeyCKBUVAUKAVSGON-INIZCTEOSA-N
XLogP4.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499013
(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
CID 97328141
2-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17491715
4-(4-benzylpiperazin-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 985301
4-(4-ethylpiperazin-4-ium-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 4161037
4-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]-6-phenylthieno[2,3-d]pyrimidine
CID 7997116
(2S)-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carboxamide
CID 95101895
4-methoxy-2-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
CID 167992138
(2R)-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 28846771
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7888355
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylcyclopentan-1-one
CID 7888427
1-[2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidin-2-one
CID 7888344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 97261580) is 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine is Cc1nc(N2CCCC[C@H]2c2ncn[nH]2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is CKBUVAUKAVSGON-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N6S/c1-13-23-19(26-10-6-5-9-16(26)18-21-12-22-25-18)15-11-17(27-20(15)24-13)14-7-3-2-4-8-14/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,21,22,25)/t16-/m0/s1.
What are the key properties of 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 376.49 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 97261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).