3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol

C17H21N3OS — CID 137337000

IUPAC3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol
SMILESCc1nc(NC23CC4CC(CC(O)(C4)C2)C3)c2ccsc2n1
InChIInChI=1S/C17H21N3OS/c1-10-18-14(13-2-3-22-15(13)19-10)20-16-5-11-4-12(6-16)8-17(21,7-11)9-16/h2-3,11-12,21H,4-9H2,1H3,(H,18,19,20)
InChIKeyKHPVFQMPZUDLPV-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.50
Rot. Bonds2

About 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol

3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol (PubChem CID 137337000) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol
PubChem CID137337000
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol
SMILESCc1nc(NC23CC4CC(CC(O)(C4)C2)C3)c2ccsc2n1
InChIInChI=1S/C17H21N3OS/c1-10-18-14(13-2-3-22-15(13)19-10)20-16-5-11-4-12(6-16)8-17(21,7-11)9-16/h2-3,11-12,21H,4-9H2,1H3,(H,18,19,20)
InChIKeyKHPVFQMPZUDLPV-UHFFFAOYSA-N
XLogP3.50
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol?
The IUPAC name of 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol (CID 137337000) is 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol.
What is the SMILES notation for 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol?
The canonical SMILES for 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol is Cc1nc(NC23CC4CC(CC(O)(C4)C2)C3)c2ccsc2n1.
What is the InChIKey of 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol?
The InChIKey is KHPVFQMPZUDLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-10-18-14(13-2-3-22-15(13)19-10)20-16-5-11-4-12(6-16)8-17(21,7-11)9-16/h2-3,11-12,21H,4-9H2,1H3,(H,18,19,20).
What are the key properties of 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol?
3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol has a molecular weight of 315.44 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]adamantan-1-ol is sourced from PubChem (CID 137337000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).