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

C15H20N6O — CID 95716868

IUPAC(3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(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/t13-/m0/s1
InChIKeyJTNJZTWGNWUBFN-ZDUSSCGKSA-N
MW300.37 g/mol
LogP0.65
Rot. Bonds2

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

(3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 95716868) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is (3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID95716868
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(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/t13-/m0/s1
InChIKeyJTNJZTWGNWUBFN-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 95716868) is (3S)-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 (3S)-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 (3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2ccnc(N3CCCn4cncc4C3)n2)C1.
What is the InChIKey of (3S)-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-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-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 (3S)-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 95716868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).