(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone

C19H27N7O2 — CID 163316633

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)nc(N)n1
InChIInChI=1S/C19H27N7O2/c1-12(2)14-11-15(22-19(20)21-14)18(27)25-6-3-16-23-17(24-26(16)8-7-25)13-4-9-28-10-5-13/h11-13H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyFJVRVYJVHNSVLD-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.37
Rot. Bonds3

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone (PubChem CID 163316633) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
PubChem CID163316633
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)nc(N)n1
InChIInChI=1S/C19H27N7O2/c1-12(2)14-11-15(22-19(20)21-14)18(27)25-6-3-16-23-17(24-26(16)8-7-25)13-4-9-28-10-5-13/h11-13H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyFJVRVYJVHNSVLD-UHFFFAOYSA-N
XLogP1.37
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91798019
(2-amino-6-propan-2-ylpyrimidin-4-yl)-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 163318190
(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162635150
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162638558
1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162625597
4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
CID 138383212
1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one
CID 171156687
[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 162633464
3-[2-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 165427256
2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-6-methylpyran-4-one
CID 163315017
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
CID 162626739
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 86285901

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone (CID 163316633) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone is CC(C)c1cc(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)nc(N)n1.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The InChIKey is FJVRVYJVHNSVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-12(2)14-11-15(22-19(20)21-14)18(27)25-6-3-16-23-17(24-26(16)8-7-25)13-4-9-28-10-5-13/h11-13H,3-10H2,1-2H3,(H2,20,21,22).
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone has a molecular weight of 385.47 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 163316633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).