4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine

C14H18ClN3S — CID 63623906

IUPAC4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCC1CCCN(Cc2nc(Cl)c3ccsc3n2)CC1
InChIInChI=1S/C14H18ClN3S/c1-10-3-2-6-18(7-4-10)9-12-16-13(15)11-5-8-19-14(11)17-12/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyGLVPAFQEOMHVAY-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.97
Rot. Bonds2

About 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine

4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine (PubChem CID 63623906) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine
PubChem CID63623906
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCC1CCCN(Cc2nc(Cl)c3ccsc3n2)CC1
InChIInChI=1S/C14H18ClN3S/c1-10-3-2-6-18(7-4-10)9-12-16-13(15)11-5-8-19-14(11)17-12/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyGLVPAFQEOMHVAY-UHFFFAOYSA-N
XLogP3.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 79187954
4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-2,6-dimethylmorpholine
CID 62187399
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62178585
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
CID 106993775
4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine
CID 62721884
methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62189751
3-[1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467372
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62184565
1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidin-2-one
CID 62187422
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methylcyclopentanamine
CID 62189688
2-(bromomethyl)-4-chlorothieno[2,3-d]pyrimidine
CID 119088627
2-[(4-ethylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62208113

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine (CID 63623906) is 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine is CC1CCCN(Cc2nc(Cl)c3ccsc3n2)CC1.
What is the InChIKey of 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine?
The InChIKey is GLVPAFQEOMHVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-10-3-2-6-18(7-4-10)9-12-16-13(15)11-5-8-19-14(11)17-12/h5,8,10H,2-4,6-7,9H2,1H3.
What are the key properties of 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine?
4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine has a molecular weight of 295.84 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 63623906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).