9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile

C19H20ClN7O — CID 86697544

IUPAC9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile
SMILESCc1nn(C(C)c2cc(Cl)c(C#N)c3c2OC(C)CNC3)c2ncnc(N)c12
InChIInChI=1S/C19H20ClN7O/c1-9-6-23-7-14-13(5-21)15(20)4-12(17(14)28-9)11(3)27-19-16(10(2)26-27)18(22)24-8-25-19/h4,8-9,11,23H,6-7H2,1-3H3,(H2,22,24,25)
InChIKeyMNUITRHBRYBUMO-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.72
Rot. Bonds2

About 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile

9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile (PubChem CID 86697544) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile.

Molecular Properties

Compound Name9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile
PubChem CID86697544
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile
SMILESCc1nn(C(C)c2cc(Cl)c(C#N)c3c2OC(C)CNC3)c2ncnc(N)c12
InChIInChI=1S/C19H20ClN7O/c1-9-6-23-7-14-13(5-21)15(20)4-12(17(14)28-9)11(3)27-19-16(10(2)26-27)18(22)24-8-25-19/h4,8-9,11,23H,6-7H2,1-3H3,(H2,22,24,25)
InChIKeyMNUITRHBRYBUMO-UHFFFAOYSA-N
XLogP2.72
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(azetidin-3-yl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-6-carbonitrile
CID 86697542
3-[(2R)-9-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-cyano-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylcyclobutane-1-carboxamide
CID 146011510
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide
CID 71765136
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
CID 89423166
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile
CID 86677835
tert-butyl 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-carboxylate
CID 71765515
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
CID 89420840
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012
2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanamide
CID 86677794
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide
CID 130235779

Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile?
The IUPAC name of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile (CID 86697544) is 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile.
What is the SMILES notation for 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile?
The canonical SMILES for 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile is Cc1nn(C(C)c2cc(Cl)c(C#N)c3c2OC(C)CNC3)c2ncnc(N)c12.
What is the InChIKey of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile?
The InChIKey is MNUITRHBRYBUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-9-6-23-7-14-13(5-21)15(20)4-12(17(14)28-9)11(3)27-19-16(10(2)26-27)18(22)24-8-25-19/h4,8-9,11,23H,6-7H2,1-3H3,(H2,22,24,25).
What are the key properties of 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile?
9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile has a molecular weight of 397.87 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-6-carbonitrile is sourced from PubChem (CID 86697544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).