N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride

C17H22ClN5OS — CID 139931104

IUPACN-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride
SMILESCl.c1nc(NC2CCCCCC2)c2cc(CNc3ccon3)sc2n1
InChIInChI=1S/C17H21N5OS.ClH/c1-2-4-6-12(5-3-1)21-16-14-9-13(24-17(14)20-11-19-16)10-18-15-7-8-23-22-15;/h7-9,11-12H,1-6,10H2,(H,18,22)(H,19,20,21);1H
InChIKeyREDKYXYANJAUAS-UHFFFAOYSA-N
MW379.92 g/mol
LogP4.85
Rot. Bonds5

About N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride

N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride (PubChem CID 139931104) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride
PubChem CID139931104
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC NameN-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride
SMILESCl.c1nc(NC2CCCCCC2)c2cc(CNc3ccon3)sc2n1
InChIInChI=1S/C17H21N5OS.ClH/c1-2-4-6-12(5-3-1)21-16-14-9-13(24-17(14)20-11-19-16)10-18-15-7-8-23-22-15;/h7-9,11-12H,1-6,10H2,(H,18,22)(H,19,20,21);1H
InChIKeyREDKYXYANJAUAS-UHFFFAOYSA-N
XLogP4.85
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride?
The IUPAC name of N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride (CID 139931104) is N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride.
What is the SMILES notation for N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride?
The canonical SMILES for N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride is Cl.c1nc(NC2CCCCCC2)c2cc(CNc3ccon3)sc2n1.
What is the InChIKey of N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride?
The InChIKey is REDKYXYANJAUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.ClH/c1-2-4-6-12(5-3-1)21-16-14-9-13(24-17(14)20-11-19-16)10-18-15-7-8-23-22-15;/h7-9,11-12H,1-6,10H2,(H,18,22)(H,19,20,21);1H.
What are the key properties of N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride?
N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride has a molecular weight of 379.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cycloheptylamino)thieno[2,3-d]pyrimidin-6-yl]methyl]-1,2-oxazol-3-amine;hydrochloride is sourced from PubChem (CID 139931104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).