1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C22H23ClN8O — CID 71765514

IUPAC1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c2c1CN(c1cnccn1)CCO2
InChIInChI=1S/C22H23ClN8O/c1-12-16-10-30(18-9-25-4-5-26-18)6-7-32-20(16)15(8-17(12)23)14(3)31-22-19(13(2)29-31)21(24)27-11-28-22/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H2,24,27,28)
InChIKeyWSEGYZWBOIKZBC-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.48
Rot. Bonds3

About 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71765514) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71765514
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c2c1CN(c1cnccn1)CCO2
InChIInChI=1S/C22H23ClN8O/c1-12-16-10-30(18-9-25-4-5-26-18)6-7-32-20(16)15(8-17(12)23)14(3)31-22-19(13(2)29-31)21(24)27-11-28-22/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H2,24,27,28)
InChIKeyWSEGYZWBOIKZBC-UHFFFAOYSA-N
XLogP3.48
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 71765514) is 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c2c1CN(c1cnccn1)CCO2.
What is the InChIKey of 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WSEGYZWBOIKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-12-16-10-30(18-9-25-4-5-26-18)6-7-32-20(16)15(8-17(12)23)14(3)31-22-19(13(2)29-31)21(24)27-11-28-22/h4-5,8-9,11,14H,6-7,10H2,1-3H3,(H2,24,27,28).
What are the key properties of 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 450.93 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-chloro-6-methyl-4-pyrazin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).