2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol

C13H17ClN4OS — CID 107224080

IUPAC2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nc(Cl)nc3sccc23)CC1
InChIInChI=1S/C13H17ClN4OS/c14-13-15-11(10-2-9-20-12(10)16-13)18-4-1-3-17(5-6-18)7-8-19/h2,9,19H,1,3-8H2
InChIKeyPCFZPWSGQSDHKV-UHFFFAOYSA-N
MW312.83 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol

2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 107224080) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID107224080
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nc(Cl)nc3sccc23)CC1
InChIInChI=1S/C13H17ClN4OS/c14-13-15-11(10-2-9-20-12(10)16-13)18-4-1-3-17(5-6-18)7-8-19/h2,9,19H,1,3-8H2
InChIKeyPCFZPWSGQSDHKV-UHFFFAOYSA-N
XLogP1.85
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidin-1-yl)-2-chlorothieno[2,3-d]pyrimidine
CID 130547969
2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935
1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 103321558
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorothieno[2,3-d]pyrimidine
CID 103322108
2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol
CID 107224074
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
CID 103322706
2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 103580213
2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thieno[2,3-d]pyrimidine
CID 103322041
4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
CID 2238996
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
CID 106541481
1-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321009

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol (CID 107224080) is 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2nc(Cl)nc3sccc23)CC1.
What is the InChIKey of 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is PCFZPWSGQSDHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c14-13-15-11(10-2-9-20-12(10)16-13)18-4-1-3-17(5-6-18)7-8-19/h2,9,19H,1,3-8H2.
What are the key properties of 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol?
2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 312.83 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107224080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).