[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone

C17H22N6O2 — CID 97405486

IUPAC[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCCn2cnc(CNc3ncccn3)c2C1
InChIInChI=1S/C17H22N6O2/c24-16(13-3-8-25-11-13)22-6-2-7-23-12-21-14(15(23)10-22)9-20-17-18-4-1-5-19-17/h1,4-5,12-13H,2-3,6-11H2,(H,18,19,20)/t13-/m0/s1
InChIKeyVNYUIZOSBBYOAA-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.05
Rot. Bonds4

About [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone

[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone (PubChem CID 97405486) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
PubChem CID97405486
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCCn2cnc(CNc3ncccn3)c2C1
InChIInChI=1S/C17H22N6O2/c24-16(13-3-8-25-11-13)22-6-2-7-23-12-21-14(15(23)10-22)9-20-17-18-4-1-5-19-17/h1,4-5,12-13H,2-3,6-11H2,(H,18,19,20)/t13-/m0/s1
InChIKeyVNYUIZOSBBYOAA-ZDUSSCGKSA-N
XLogP1.05
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone with MolForge

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Related Compounds

1-[1-[(Pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97519509
2-(Dimethylamino)-1-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97519510
[(3R)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97405485
2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97483519
2-[[(6R)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97483522
cyclopent-3-en-1-yl-[(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97484513
cyclopent-3-en-1-yl-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97484516
1-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]pyrrolidin-2-one
CID 97519495
[(3R)-oxolan-3-yl]-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97519545
[(3S)-oxolan-3-yl]-[1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97519546
N-(2-(2-(pyrazin-2-yl)-1H-imidazol-1-yl)ethyl)tetrahydrofuran-3-carboxamide
CID 122243743
(S)-N-(2-((6-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-yl)amino)ethyl)tetrahydrofuran-3-carboxamide
CID 122290896

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone (CID 97405486) is [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone is O=C([C@H]1CCOC1)N1CCCn2cnc(CNc3ncccn3)c2C1.
What is the InChIKey of [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The InChIKey is VNYUIZOSBBYOAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N6O2/c24-16(13-3-8-25-11-13)22-6-2-7-23-12-21-14(15(23)10-22)9-20-17-18-4-1-5-19-17/h1,4-5,12-13H,2-3,6-11H2,(H,18,19,20)/t13-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 97405486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).