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

C17H25N5O — CID 70714326

IUPAC(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc(N)n1
InChIInChI=1S/C17H25N5O/c1-11-7-15(20-17(18)19-11)21-9-13-5-6-14(10-21)22(16(13)23)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H2,18,19,20)/t13-,14+/m0/s1
InChIKeyAMQDZGGJGLQEMI-UONOGXRCSA-N
MW315.42 g/mol
LogP1.59
Rot. Bonds3

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

(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70714326) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70714326
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc(N)n1
InChIInChI=1S/C17H25N5O/c1-11-7-15(20-17(18)19-11)21-9-13-5-6-14(10-21)22(16(13)23)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H2,18,19,20)/t13-,14+/m0/s1
InChIKeyAMQDZGGJGLQEMI-UONOGXRCSA-N
XLogP1.59
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
CID 70745253
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
2-[(2S)-4-(2-amino-6-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-yl]ethanol
CID 98771300
(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72871408
2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133127739
4-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 96575726
4-methyl-6-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 72855194
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
CID 70716181
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 51106955
(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729503
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72852081
4-(4-ethyl-3-methylpiperazin-1-yl)-6-methylpyrimidin-2-amine
CID 80834370

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70714326) is (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc(N)n1.
What is the InChIKey of (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AMQDZGGJGLQEMI-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N5O/c1-11-7-15(20-17(18)19-11)21-9-13-5-6-14(10-21)22(16(13)23)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H2,18,19,20)/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 315.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70714326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).