1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine

C36H29BrN12O4 — CID 161189777

IUPAC1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine
SMILESNc1cnccn1.O=[N+]([O-])c1cccc2c1ccn2Cc1ccnc(Br)c1.O=[N+]([O-])c1cccc2c1ccn2Cc1ccnc(Nc2cnccn2)c1
InChIInChI=1S/C18H14N6O2.C14H10BrN3O2.C4H5N3/c25-24(26)16-3-1-2-15-14(16)5-9-23(15)12-13-4-6-20-17(10-13)22-18-11-19-7-8-21-18;15-14-8-10(4-6-16-14)9-17-7-5-11-12(17)2-1-3-13(11)18(19)20;5-4-3-6-1-2-7-4/h1-11H,12H2,(H,20,21,22);1-8H,9H2;1-3H,(H2,5,7)
InChIKeyUTOHEAPZFWMSBW-UHFFFAOYSA-N
MW773.61 g/mol
LogP7.34
Rot. Bonds8

About 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine

1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine (PubChem CID 161189777) has the molecular formula C36H29BrN12O4 and a molecular weight of 773.61 g/mol. Its IUPAC name is 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine
PubChem CID161189777
Molecular FormulaC36H29BrN12O4
Molecular Weight773.61 g/mol
Exact Mass772.16
IUPAC Name1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine
SMILESNc1cnccn1.O=[N+]([O-])c1cccc2c1ccn2Cc1ccnc(Br)c1.O=[N+]([O-])c1cccc2c1ccn2Cc1ccnc(Nc2cnccn2)c1
InChIInChI=1S/C18H14N6O2.C14H10BrN3O2.C4H5N3/c25-24(26)16-3-1-2-15-14(16)5-9-23(15)12-13-4-6-20-17(10-13)22-18-11-19-7-8-21-18;15-14-8-10(4-6-16-14)9-17-7-5-11-12(17)2-1-3-13(11)18(19)20;5-4-3-6-1-2-7-4/h1-11H,12H2,(H,20,21,22);1-8H,9H2;1-3H,(H2,5,7)
InChIKeyUTOHEAPZFWMSBW-UHFFFAOYSA-N
XLogP7.34
TPSA211.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.61
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-nitro-5-pyridin-3-ylmethyl-5H-pyrimido[5,4-b]indole
CID 11443942
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-nitro-5-pyridin-4-ylmethyl-5H-pyrimido[5,4-b]indole
CID 11249529
2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyridin-3-amine
CID 50906873
2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
CID 50907916
4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
CID 3859252
4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine
CID 158763301
6-Fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3499784
4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
CID 3722161
2-[3-(Indol-1-yl)phenylamino]-3-nitropyridine
CID 22724069
[4-(4-Nitro-indol-1-ylmethyl)-pyridin-2-yl]-pyrazin-2-yl-amine
CID 58703421
5-[6-(6-Pyrido[3,2-b]indol-5-yl-2-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole
CID 59480332
5-[6-[6-(2-Pyrido[3,2-b]indol-5-ylphenyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indole
CID 59480482

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine?
The IUPAC name of 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine (CID 161189777) is 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine.
What is the SMILES notation for 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine?
The canonical SMILES for 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine is Nc1cnccn1.O=[N+]([O-])c1cccc2c1ccn2Cc1ccnc(Br)c1.O=[N+]([O-])c1cccc2c1ccn2Cc1ccnc(Nc2cnccn2)c1.
What is the InChIKey of 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine?
The InChIKey is UTOHEAPZFWMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2.C14H10BrN3O2.C4H5N3/c25-24(26)16-3-1-2-15-14(16)5-9-23(15)12-13-4-6-20-17(10-13)22-18-11-19-7-8-21-18;15-14-8-10(4-6-16-14)9-17-7-5-11-12(17)2-1-3-13(11)18(19)20;5-4-3-6-1-2-7-4/h1-11H,12H2,(H,20,21,22);1-8H,9H2;1-3H,(H2,5,7).
What are the key properties of 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine?
1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine has a molecular weight of 773.61 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-pyridinyl)methyl]-4-nitroindole;N-[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl]pyrazin-2-amine;pyrazin-2-amine is sourced from PubChem (CID 161189777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).