2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C15H21N5O — CID 155535313

IUPAC2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(NC2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O
InChIInChI=1S/C15H21N5O/c1-20-14(21)13-12(5-6-16-13)19-15(20)18-11-7-9-3-2-4-10(8-11)17-9/h5-6,9-11,16-17H,2-4,7-8H2,1H3,(H,18,19)/t9-,10+,11?
InChIKeyYVISJQDBWVTOIL-ZACCUICWSA-N
MW287.37 g/mol
LogP1.35
Rot. Bonds2

About 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155535313) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155535313
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(NC2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O
InChIInChI=1S/C15H21N5O/c1-20-14(21)13-12(5-6-16-13)19-15(20)18-11-7-9-3-2-4-10(8-11)17-9/h5-6,9-11,16-17H,2-4,7-8H2,1H3,(H,18,19)/t9-,10+,11?
InChIKeyYVISJQDBWVTOIL-ZACCUICWSA-N
XLogP1.35
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155535313) is 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cn1c(NC2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O.
What is the InChIKey of 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YVISJQDBWVTOIL-ZACCUICWSA-N. The full InChI is InChI=1S/C15H21N5O/c1-20-14(21)13-12(5-6-16-13)19-15(20)18-11-7-9-3-2-4-10(8-11)17-9/h5-6,9-11,16-17H,2-4,7-8H2,1H3,(H,18,19)/t9-,10+,11?.
What are the key properties of 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 287.37 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155535313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).