1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol

C18H24N4OS — CID 135117171

IUPAC1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESOC1CCCN(c2ccnc(NCc3csc4c3CCCC4)n2)C1
InChIInChI=1S/C18H24N4OS/c23-14-4-3-9-22(11-14)17-7-8-19-18(21-17)20-10-13-12-24-16-6-2-1-5-15(13)16/h7-8,12,14,23H,1-6,9-11H2,(H,19,20,21)
InChIKeyQPGJJIFRGUTRMH-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.99
Rot. Bonds4

About 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol

1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 135117171) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID135117171
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESOC1CCCN(c2ccnc(NCc3csc4c3CCCC4)n2)C1
InChIInChI=1S/C18H24N4OS/c23-14-4-3-9-22(11-14)17-7-8-19-18(21-17)20-10-13-12-24-16-6-2-1-5-15(13)16/h7-8,12,14,23H,1-6,9-11H2,(H,19,20,21)
InChIKeyQPGJJIFRGUTRMH-UHFFFAOYSA-N
XLogP2.99
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol (CID 135117171) is 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol is OC1CCCN(c2ccnc(NCc3csc4c3CCCC4)n2)C1.
What is the InChIKey of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is QPGJJIFRGUTRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-14-4-3-9-22(11-14)17-7-8-19-18(21-17)20-10-13-12-24-16-6-2-1-5-15(13)16/h7-8,12,14,23H,1-6,9-11H2,(H,19,20,21).
What are the key properties of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol?
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 344.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 135117171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).