4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C18H20N4O2S — CID 123992106

IUPAC4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESNc1ncc(-c2cc3ccccc3s2)c(NC2CC(O)C(CO)C2)n1
InChIInChI=1S/C18H20N4O2S/c19-18-20-8-13(16-6-10-3-1-2-4-15(10)25-16)17(22-18)21-12-5-11(9-23)14(24)7-12/h1-4,6,8,11-12,14,23-24H,5,7,9H2,(H3,19,20,21,22)
InChIKeyHNHXKOHWVXOMEE-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.48
Rot. Bonds4

About 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 123992106) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID123992106
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESNc1ncc(-c2cc3ccccc3s2)c(NC2CC(O)C(CO)C2)n1
InChIInChI=1S/C18H20N4O2S/c19-18-20-8-13(16-6-10-3-1-2-4-15(10)25-16)17(22-18)21-12-5-11(9-23)14(24)7-12/h1-4,6,8,11-12,14,23-24H,5,7,9H2,(H3,19,20,21,22)
InChIKeyHNHXKOHWVXOMEE-UHFFFAOYSA-N
XLogP2.48
TPSA104.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 123992106) is 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is Nc1ncc(-c2cc3ccccc3s2)c(NC2CC(O)C(CO)C2)n1.
What is the InChIKey of 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is HNHXKOHWVXOMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c19-18-20-8-13(16-6-10-3-1-2-4-15(10)25-16)17(22-18)21-12-5-11(9-23)14(24)7-12/h1-4,6,8,11-12,14,23-24H,5,7,9H2,(H3,19,20,21,22).
What are the key properties of 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 356.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 123992106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).