3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C18H17N5S — CID 45278618

IUPAC3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)c1
InChIInChI=1S/C18H17N5S/c19-10-12-4-3-5-13(8-12)17-21-16(20)15-9-14(24-18(15)22-17)11-23-6-1-2-7-23/h3-5,8-9H,1-2,6-7,11H2,(H2,20,21,22)
InChIKeyXAJHCZJNDNZUFV-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.41
Rot. Bonds3

About 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45278618) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45278618
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)c1
InChIInChI=1S/C18H17N5S/c19-10-12-4-3-5-13(8-12)17-21-16(20)15-9-14(24-18(15)22-17)11-23-6-1-2-7-23/h3-5,8-9H,1-2,6-7,11H2,(H2,20,21,22)
InChIKeyXAJHCZJNDNZUFV-UHFFFAOYSA-N
XLogP3.41
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-amino-6-ethenylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
CID 59278078
6-(azepan-1-ylmethyl)-2-(furan-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 90668272
2-(3-methoxyphenyl)-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 45278785
3-(4-amino-6-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl)benzonitrile
CID 70901414
6-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59276729
3-[4-amino-6-(1-pyridin-2-ylpropyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45274636
3-[4-[3-[4-amino-6-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]anilino]-6-[hydroxy-(2-piperidin-1-yl-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 91279894
6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 59276728
4-amino-2-(3-cyanophenyl)-N-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45275524
3-[4-amino-1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]benzonitrile
CID 24938750
6-(3,6-dihydro-2H-pyridin-1-ylmethyl)-2-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 59276689
3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium
CID 90980361

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45278618) is 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is XAJHCZJNDNZUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-10-12-4-3-5-13(8-12)17-21-16(20)15-9-14(24-18(15)22-17)11-23-6-1-2-7-23/h3-5,8-9H,1-2,6-7,11H2,(H2,20,21,22).
What are the key properties of 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 335.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45278618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).