2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine

C16H17N5S — CID 97124550

IUPAC2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine
SMILESCc1nc(N2CCC[C@H](c3ccncn3)C2)c2sccc2n1
InChIInChI=1S/C16H17N5S/c1-11-19-14-5-8-22-15(14)16(20-11)21-7-2-3-12(9-21)13-4-6-17-10-18-13/h4-6,8,10,12H,2-3,7,9H2,1H3/t12-/m0/s1
InChIKeyXLWNZCZHOXBBQI-LBPRGKRZSA-N
MW311.41 g/mol
LogP3.17
Rot. Bonds2

About 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine

2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 97124550) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID97124550
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine
SMILESCc1nc(N2CCC[C@H](c3ccncn3)C2)c2sccc2n1
InChIInChI=1S/C16H17N5S/c1-11-19-14-5-8-22-15(14)16(20-11)21-7-2-3-12(9-21)13-4-6-17-10-18-13/h4-6,8,10,12H,2-3,7,9H2,1H3/t12-/m0/s1
InChIKeyXLWNZCZHOXBBQI-LBPRGKRZSA-N
XLogP3.17
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine (CID 97124550) is 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine is Cc1nc(N2CCC[C@H](c3ccncn3)C2)c2sccc2n1.
What is the InChIKey of 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is XLWNZCZHOXBBQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-19-14-5-8-22-15(14)16(20-11)21-7-2-3-12(9-21)13-4-6-17-10-18-13/h4-6,8,10,12H,2-3,7,9H2,1H3/t12-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine?
2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 311.41 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 97124550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).