1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C17H18N8O2 — CID 118878354

IUPAC1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccno1)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2
InChIInChI=1S/C17H18N8O2/c26-16(14-3-6-21-27-14)25-12-1-2-13(25)10-24(9-12)15-4-5-18-17(23-15)22-11-7-19-20-8-11/h3-8,12-13H,1-2,9-10H2,(H,19,20)(H,18,22,23)/t12-,13+
InChIKeyFVIKTAZVQBLBAI-BETUJISGSA-N
MW366.39 g/mol
LogP1.42
Rot. Bonds4

About 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 118878354) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID118878354
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccno1)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2
InChIInChI=1S/C17H18N8O2/c26-16(14-3-6-21-27-14)25-12-1-2-13(25)10-24(9-12)15-4-5-18-17(23-15)22-11-7-19-20-8-11/h3-8,12-13H,1-2,9-10H2,(H,19,20)(H,18,22,23)/t12-,13+
InChIKeyFVIKTAZVQBLBAI-BETUJISGSA-N
XLogP1.42
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

US9663526, Example 56
CID 118878217
N-(1-methylpyrazol-4-yl)-4-[(5R)-8-(1,2-oxazol-5-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine
CID 118906344
1,2-oxazol-5-yl-[(5S)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 135248246
[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 155454999
[(3aS,6aR)-3a-methyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 164735788
1,2-Oxazol-5-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97519583
N-(2-(1H-pyrazol-1-yl)pyrimidin-5-yl)isoxazole-5-carboxamide
CID 122300244
isoxazol-5-yl(4-(6-(3-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 122344738

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 118878354) is 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccno1)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2.
What is the InChIKey of 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FVIKTAZVQBLBAI-BETUJISGSA-N. The full InChI is InChI=1S/C17H18N8O2/c26-16(14-3-6-21-27-14)25-12-1-2-13(25)10-24(9-12)15-4-5-18-17(23-15)22-11-7-19-20-8-11/h3-8,12-13H,1-2,9-10H2,(H,19,20)(H,18,22,23)/t12-,13+.
What are the key properties of 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 366.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-5-yl-[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 118878354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).