1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol

C15H20N6O — CID 56893416

IUPAC1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccnc(N3CCCn4cncc4C3)n2)C1
InChIInChI=1S/C15H20N6O/c22-13-3-7-19(10-13)14-2-4-17-15(18-14)20-5-1-6-21-11-16-8-12(21)9-20/h2,4,8,11,13,22H,1,3,5-7,9-10H2
InChIKeyJTNJZTWGNWUBFN-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.65
Rot. Bonds2

About 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol

1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 56893416) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID56893416
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccnc(N3CCCn4cncc4C3)n2)C1
InChIInChI=1S/C15H20N6O/c22-13-3-7-19(10-13)14-2-4-17-15(18-14)20-5-1-6-21-11-16-8-12(21)9-20/h2,4,8,11,13,22H,1,3,5-7,9-10H2
InChIKeyJTNJZTWGNWUBFN-UHFFFAOYSA-N
XLogP0.65
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56897191
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CID 95137462
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
1-[2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-4-yl]piperidin-3-ol
CID 56746549
4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
1-[2-(3,5-dimethylpyrazolidin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 133108076
(3R)-1-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95128882
4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 95209992
4-(4-chlorophenyl)-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-ol
CID 95128012
1-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 167745438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 56893416) is 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol is OC1CCN(c2ccnc(N3CCCn4cncc4C3)n2)C1.
What is the InChIKey of 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is JTNJZTWGNWUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c22-13-3-7-19(10-13)14-2-4-17-15(18-14)20-5-1-6-21-11-16-8-12(21)9-20/h2,4,8,11,13,22H,1,3,5-7,9-10H2.
What are the key properties of 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 300.37 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 56893416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).