N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine

C27H27N7O — CID 122640319

IUPACN-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine
SMILESC[C@H](c1ccccc1)N(C)c1cnc2cc(-c3ncnc4c3cnn4C3CCCCO3)ccc2n1
InChIInChI=1S/C27H27N7O/c1-18(19-8-4-3-5-9-19)33(2)24-16-28-23-14-20(11-12-22(23)32-24)26-21-15-31-34(27(21)30-17-29-26)25-10-6-7-13-35-25/h3-5,8-9,11-12,14-18,25H,6-7,10,13H2,1-2H3/t18-,25?/m1/s1
InChIKeyPTWNYVWGIGWZDH-YDONVPIESA-N
MW465.56 g/mol
LogP5.33
Rot. Bonds5

About N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine

N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine (PubChem CID 122640319) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine
PubChem CID122640319
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC NameN-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine
SMILESC[C@H](c1ccccc1)N(C)c1cnc2cc(-c3ncnc4c3cnn4C3CCCCO3)ccc2n1
InChIInChI=1S/C27H27N7O/c1-18(19-8-4-3-5-9-19)33(2)24-16-28-23-14-20(11-12-22(23)32-24)26-21-15-31-34(27(21)30-17-29-26)25-10-6-7-13-35-25/h3-5,8-9,11-12,14-18,25H,6-7,10,13H2,1-2H3/t18-,25?/m1/s1
InChIKeyPTWNYVWGIGWZDH-YDONVPIESA-N
XLogP5.33
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine?
The IUPAC name of N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine (CID 122640319) is N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine.
What is the SMILES notation for N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine?
The canonical SMILES for N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine is C[C@H](c1ccccc1)N(C)c1cnc2cc(-c3ncnc4c3cnn4C3CCCCO3)ccc2n1.
What is the InChIKey of N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine?
The InChIKey is PTWNYVWGIGWZDH-YDONVPIESA-N. The full InChI is InChI=1S/C27H27N7O/c1-18(19-8-4-3-5-9-19)33(2)24-16-28-23-14-20(11-12-22(23)32-24)26-21-15-31-34(27(21)30-17-29-26)25-10-6-7-13-35-25/h3-5,8-9,11-12,14-18,25H,6-7,10,13H2,1-2H3/t18-,25?/m1/s1.
What are the key properties of N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine?
N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine has a molecular weight of 465.56 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]quinoxalin-2-amine is sourced from PubChem (CID 122640319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).