5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine

C21H22N8O — CID 58205022

IUPAC5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(-c4cnc(N)nc4)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C21H22N8O/c1-12(2)29-20(25-13(3)27-29)17-11-28-6-7-30-18-8-14(4-5-16(18)19(28)26-17)15-9-23-21(22)24-10-15/h4-5,8-12H,6-7H2,1-3H3,(H2,22,23,24)
InChIKeyFGANCDHKJAIPJV-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.13
Rot. Bonds3

About 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine

5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine (PubChem CID 58205022) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
PubChem CID58205022
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(-c4cnc(N)nc4)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C21H22N8O/c1-12(2)29-20(25-13(3)27-29)17-11-28-6-7-30-18-8-14(4-5-16(18)19(28)26-17)15-9-23-21(22)24-10-15/h4-5,8-12H,6-7H2,1-3H3,(H2,22,23,24)
InChIKeyFGANCDHKJAIPJV-UHFFFAOYSA-N
XLogP3.13
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine with MolForge

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Related Compounds

(2S)-2-hydroxy-1-[3-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 58204703
2-[4-[2-(5-amino-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204343
12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 88932553
1-[9-methoxy-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]ethanamine
CID 77476053
(2S,3R)-3-hydroxy-1-[4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxylic acid
CID 140704013
9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558838
2-[4-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204851
amino-[2-(2-propan-2-ylpyrazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]methanol
CID 89460763
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721
13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 58204927
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
2-[2-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]imidazol-1-yl]ethanol
CID 58204425

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine (CID 58205022) is 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine is Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnc(N)nc4)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine?
The InChIKey is FGANCDHKJAIPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-12(2)29-20(25-13(3)27-29)17-11-28-6-7-30-18-8-14(4-5-16(18)19(28)26-17)15-9-23-21(22)24-10-15/h4-5,8-12H,6-7H2,1-3H3,(H2,22,23,24).
What are the key properties of 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine?
5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine has a molecular weight of 402.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine is sourced from PubChem (CID 58205022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).