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

C16H23N5O — CID 155545209

IUPAC3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1[C@@H]2CCC[C@H]1CC(Nc1nc3cc[nH]c3c(=O)n1C)C2
InChIInChI=1S/C16H23N5O/c1-20-11-4-3-5-12(20)9-10(8-11)18-16-19-13-6-7-17-14(13)15(22)21(16)2/h6-7,10-12,17H,3-5,8-9H2,1-2H3,(H,18,19)/t10?,11-,12+
InChIKeyCWPFWNXQOCOJHE-YOGCLGLASA-N
MW301.39 g/mol
LogP1.69
Rot. Bonds2

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

3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155545209) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155545209
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1[C@@H]2CCC[C@H]1CC(Nc1nc3cc[nH]c3c(=O)n1C)C2
InChIInChI=1S/C16H23N5O/c1-20-11-4-3-5-12(20)9-10(8-11)18-16-19-13-6-7-17-14(13)15(22)21(16)2/h6-7,10-12,17H,3-5,8-9H2,1-2H3,(H,18,19)/t10?,11-,12+
InChIKeyCWPFWNXQOCOJHE-YOGCLGLASA-N
XLogP1.69
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155545209) is 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CN1[C@@H]2CCC[C@H]1CC(Nc1nc3cc[nH]c3c(=O)n1C)C2.
What is the InChIKey of 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is CWPFWNXQOCOJHE-YOGCLGLASA-N. The full InChI is InChI=1S/C16H23N5O/c1-20-11-4-3-5-12(20)9-10(8-11)18-16-19-13-6-7-17-14(13)15(22)21(16)2/h6-7,10-12,17H,3-5,8-9H2,1-2H3,(H,18,19)/t10?,11-,12+.
What are the key properties of 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 301.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155545209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).