[(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C16H26N4OS — CID 70782339

IUPAC[(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCSc1nccc(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C16H26N4OS/c1-22-16-17-6-5-15(18-16)20-10-13(14(11-20)12-21)9-19-7-3-2-4-8-19/h5-6,13-14,21H,2-4,7-12H2,1H3/t13-,14-/m1/s1
InChIKeyZGYCBQDDKXUACM-ZIAGYGMSSA-N
MW322.48 g/mol
LogP1.73
Rot. Bonds5

About [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70782339) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70782339
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name[(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCSc1nccc(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C16H26N4OS/c1-22-16-17-6-5-15(18-16)20-10-13(14(11-20)12-21)9-19-7-3-2-4-8-19/h5-6,13-14,21H,2-4,7-12H2,1H3/t13-,14-/m1/s1
InChIKeyZGYCBQDDKXUACM-ZIAGYGMSSA-N
XLogP1.73
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70782339) is [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is CSc1nccc(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1.
What is the InChIKey of [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is ZGYCBQDDKXUACM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-22-16-17-6-5-15(18-16)20-10-13(14(11-20)12-21)9-19-7-3-2-4-8-19/h5-6,13-14,21H,2-4,7-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 322.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(2-methylsulfanylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70782339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).