2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

C22H28N4OS — CID 4876691

IUPAC2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C22H28N4OS/c1-2-17(14-27)23-21-20-18(16-9-5-3-6-10-16)15-28-22(20)25-19(24-21)13-26-11-7-4-8-12-26/h3,5-6,9-10,15,17,27H,2,4,7-8,11-14H2,1H3,(H,23,24,25)
InChIKeyOCSHRTLQNZNXBK-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.53
Rot. Bonds7

About 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 4876691) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID4876691
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C22H28N4OS/c1-2-17(14-27)23-21-20-18(16-9-5-3-6-10-16)15-28-22(20)25-19(24-21)13-26-11-7-4-8-12-26/h3,5-6,9-10,15,17,27H,2,4,7-8,11-14H2,1H3,(H,23,24,25)
InChIKeyOCSHRTLQNZNXBK-UHFFFAOYSA-N
XLogP4.53
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol (CID 4876691) is 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is CCC(CO)Nc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is OCSHRTLQNZNXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-2-17(14-27)23-21-20-18(16-9-5-3-6-10-16)15-28-22(20)25-19(24-21)13-26-11-7-4-8-12-26/h3,5-6,9-10,15,17,27H,2,4,7-8,11-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol?
2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 396.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 4876691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).