4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C23H21N9 — CID 59400193

IUPAC4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(NC2Cc3ccccc3N(Cc3ccc4nccnc4c3)C2)c2cn[nH]c2n1
InChIInChI=1S/C23H21N9/c24-23-29-21(17-11-27-31-22(17)30-23)28-16-10-15-3-1-2-4-20(15)32(13-16)12-14-5-6-18-19(9-14)26-8-7-25-18/h1-9,11,16H,10,12-13H2,(H4,24,27,28,29,30,31)
InChIKeyCGLUDTNYXHFGRE-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.92
Rot. Bonds4

About 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 59400193) has the molecular formula C23H21N9 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID59400193
Molecular FormulaC23H21N9
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC Name4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(NC2Cc3ccccc3N(Cc3ccc4nccnc4c3)C2)c2cn[nH]c2n1
InChIInChI=1S/C23H21N9/c24-23-29-21(17-11-27-31-22(17)30-23)28-16-10-15-3-1-2-4-20(15)32(13-16)12-14-5-6-18-19(9-14)26-8-7-25-18/h1-9,11,16H,10,12-13H2,(H4,24,27,28,29,30,31)
InChIKeyCGLUDTNYXHFGRE-UHFFFAOYSA-N
XLogP2.92
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 59400193) is 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is Nc1nc(NC2Cc3ccccc3N(Cc3ccc4nccnc4c3)C2)c2cn[nH]c2n1.
What is the InChIKey of 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is CGLUDTNYXHFGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9/c24-23-29-21(17-11-27-31-22(17)30-23)28-16-10-15-3-1-2-4-20(15)32(13-16)12-14-5-6-18-19(9-14)26-8-7-25-18/h1-9,11,16H,10,12-13H2,(H4,24,27,28,29,30,31).
What are the key properties of 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 423.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59400193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).