N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine

C26H22N8 — CID 134509543

IUPACN-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine
SMILESCn1cc([C@@H](Nc2cc(-c3cnc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C26H22N8/c1-33-9-5-22-24(33)10-18(14-30-22)21-11-20(12-23-26(21)29-8-7-28-23)32-25(17-4-3-6-27-13-17)19-15-31-34(2)16-19/h3-16,25,32H,1-2H3/t25-/m0/s1
InChIKeyPCMXELHNWKWJED-VWLOTQADSA-N
MW446.52 g/mol
LogP4.51
Rot. Bonds5

About N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine

N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine (PubChem CID 134509543) has the molecular formula C26H22N8 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine
PubChem CID134509543
Molecular FormulaC26H22N8
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine
SMILESCn1cc([C@@H](Nc2cc(-c3cnc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C26H22N8/c1-33-9-5-22-24(33)10-18(14-30-22)21-11-20(12-23-26(21)29-8-7-28-23)32-25(17-4-3-6-27-13-17)19-15-31-34(2)16-19/h3-16,25,32H,1-2H3/t25-/m0/s1
InChIKeyPCMXELHNWKWJED-VWLOTQADSA-N
XLogP4.51
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-(3-methylimidazol-4-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 134509286
8-(1-methylindol-6-yl)-N-(1-pyridin-3-ylethyl)quinoxalin-6-amine
CID 122689144
N-[(R)-(6-methylidene-1H-pyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 134509466
8-(3-methyl-1-benzothiophen-5-yl)-N-[(3-methylimidazol-4-yl)-pyridin-3-ylmethyl]quinoxalin-6-amine
CID 122689292
8-(1-methylindol-6-yl)-N-(1-pyrazin-2-ylethyl)quinoxalin-6-amine
CID 122689287
8-(1-methylindol-6-yl)-N-(1-pyridin-4-ylethyl)quinoxalin-6-amine
CID 122689036
N-(1-pyridin-3-ylpropyl)-8-quinolin-6-ylquinoxalin-6-amine
CID 145185335
ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol
CID 145185016
N-[(6-methoxypyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methyl-2,3-dihydroindol-6-yl)quinoxalin-6-amine
CID 134509542
8-(3-methyl-1-benzofuran-5-yl)-N-[(R)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
CID 134509468
6-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]pyrimidin-4-amine
CID 167818898
N-[cyclohexyl(pyridin-3-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;N,N-diethyl-2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide
CID 158436803

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine?
The IUPAC name of N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine (CID 134509543) is N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine is Cn1cc([C@@H](Nc2cc(-c3cnc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1.
What is the InChIKey of N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine?
The InChIKey is PCMXELHNWKWJED-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22N8/c1-33-9-5-22-24(33)10-18(14-30-22)21-11-20(12-23-26(21)29-8-7-28-23)32-25(17-4-3-6-27-13-17)19-15-31-34(2)16-19/h3-16,25,32H,1-2H3/t25-/m0/s1.
What are the key properties of N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine?
N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine has a molecular weight of 446.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(1-methylpyrazol-4-yl)-pyridin-3-ylmethyl]-8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)quinoxalin-6-amine is sourced from PubChem (CID 134509543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).