(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H24N4OS — CID 72871408

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1nc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c2ccsc2n1
InChIInChI=1S/C19H24N4OS/c1-12-20-17(16-7-8-25-18(16)21-12)22-10-14-5-6-15(11-22)23(19(14)24)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyPDYXXMXIZYHPAK-LSDHHAIUSA-N
MW356.50 g/mol
LogP3.23
Rot. Bonds3

About (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72871408) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72871408
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1nc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c2ccsc2n1
InChIInChI=1S/C19H24N4OS/c1-12-20-17(16-7-8-25-18(16)21-12)22-10-14-5-6-15(11-22)23(19(14)24)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyPDYXXMXIZYHPAK-LSDHHAIUSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134401
(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775009
(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714326
4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
CID 2238996
1-(2-methylthieno[2,3-d]pyrimidin-4-yl)azepan-4-amine
CID 56897575
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
N,N-dimethyl-2-[(1S,5R)-3-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72898607
methyl 2-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 72839733
2-methyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 95199685
2-[(1S,5R)-7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 137335098
2-methyl-4-(4-thiomorpholin-4-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 72928054
(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70752148

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72871408) is (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1nc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c2ccsc2n1.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is PDYXXMXIZYHPAK-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-12-20-17(16-7-8-25-18(16)21-12)22-10-14-5-6-15(11-22)23(19(14)24)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 356.50 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72871408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).