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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Related Compounds

Pf-04217903
CID 17754438
Jnj-42396302
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Ldn-212854
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4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
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Pyrazolo pyrimidine, 5k
CID 25196900
3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218685
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
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Pyrazolo pyrimidine, 5l
CID 44520816
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868

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).