3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide

C28H27FN8O2 — CID 146380580

IUPAC3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide
SMILESCNCCOc1cccnc1CNC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C28H27FN8O2/c1-31-12-13-39-23-4-3-11-32-21(23)15-33-28(38)26-27(30)36-24(17-5-8-19(29)9-6-17)25(35-26)18-7-10-20-22(14-18)37(2)16-34-20/h3-11,14,16,31H,12-13,15H2,1-2H3,(H2,30,36)(H,33,38)
InChIKeyMTXDGSJBXJSKSA-UHFFFAOYSA-N
MW526.58 g/mol
LogP3.34
Rot. Bonds9

About 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide

3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide (PubChem CID 146380580) has the molecular formula C28H27FN8O2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide
PubChem CID146380580
Molecular FormulaC28H27FN8O2
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide
SMILESCNCCOc1cccnc1CNC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C28H27FN8O2/c1-31-12-13-39-23-4-3-11-32-21(23)15-33-28(38)26-27(30)36-24(17-5-8-19(29)9-6-17)25(35-26)18-7-10-20-22(14-18)37(2)16-34-20/h3-11,14,16,31H,12-13,15H2,1-2H3,(H2,30,36)(H,33,38)
InChIKeyMTXDGSJBXJSKSA-UHFFFAOYSA-N
XLogP3.34
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
9-(2,6-Dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11376799
4-[4-[2-(Dimethylamino)ethoxy]anilino]-9-(2,6-dimethylphenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11752715
1-amino-N-[2-(4-methoxyphenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168297407
US11351170, Example 12
CID 137500765
US11351170, Example 10
CID 137513072
US11351170, Example 8
CID 137513620
US11351170, Example 9
CID 137513673
US11351170, Example 14
CID 137513710
US11649237, Example 148
CID 137525273
N-(4-fluoropyridin-3-yl)-8-(2-(2,2,2-trifluoroethoxy)phenyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 162763684
N-(4-methylpyridin-3-yl)-8-(2-(2,2,2-trifluoroethoxy)phenyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 162763705

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide (CID 146380580) is 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide is CNCCOc1cccnc1CNC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-c2ccc(F)cc2)nc1N.
What is the InChIKey of 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide?
The InChIKey is MTXDGSJBXJSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2/c1-31-12-13-39-23-4-3-11-32-21(23)15-33-28(38)26-27(30)36-24(17-5-8-19(29)9-6-17)25(35-26)18-7-10-20-22(14-18)37(2)16-34-20/h3-11,14,16,31H,12-13,15H2,1-2H3,(H2,30,36)(H,33,38).
What are the key properties of 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide?
3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluorophenyl)-N-[[3-[2-(methylamino)ethoxy]-2-pyridinyl]methyl]-6-(3-methylbenzimidazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 146380580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).