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

C19H19N5OS — CID 70775009

IUPAC(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(c3ncnc4sccc34)C2)N1Cc1ccccn1
InChIInChI=1S/C19H19N5OS/c25-19-13-4-5-15(24(19)10-14-3-1-2-7-20-14)11-23(9-13)17-16-6-8-26-18(16)22-12-21-17/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
InChIKeyIBKUBUCJXMRABE-DZGCQCFKSA-N
MW365.46 g/mol
LogP2.71
Rot. Bonds3

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

(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70775009) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70775009
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(c3ncnc4sccc34)C2)N1Cc1ccccn1
InChIInChI=1S/C19H19N5OS/c25-19-13-4-5-15(24(19)10-14-3-1-2-7-20-14)11-23(9-13)17-16-6-8-26-18(16)22-12-21-17/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
InChIKeyIBKUBUCJXMRABE-DZGCQCFKSA-N
XLogP2.71
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72916913
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265
(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)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779795
(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72845325
6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156606155
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 86773701
4-(4-pyrrol-1-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 56822117
(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(1R,5S)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164636275

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (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) is (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(c3ncnc4sccc34)C2)N1Cc1ccccn1.
What is the InChIKey of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is IBKUBUCJXMRABE-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H19N5OS/c25-19-13-4-5-15(24(19)10-14-3-1-2-7-20-14)11-23(9-13)17-16-6-8-26-18(16)22-12-21-17/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1.
What are the key properties of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 365.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).