6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide

C28H27N9O2 — CID 175847955

IUPAC6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc3[nH]cnc23)c(Nc2ccccn2)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H27N9O2/c1-29-28(38)25-27(33-18-8-10-19(11-9-18)37-13-15-39-16-14-37)36-26(34-22-7-2-3-12-30-22)24(35-25)20-5-4-6-21-23(20)32-17-31-21/h2-12,17H,13-16H2,1H3,(H,29,38)(H,31,32)(H2,30,33,34,36)
InChIKeyWXDTVBYSBNLIHD-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.10
Rot. Bonds7

About 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide

6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide (PubChem CID 175847955) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide
PubChem CID175847955
Molecular FormulaC28H27N9O2
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc3[nH]cnc23)c(Nc2ccccn2)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H27N9O2/c1-29-28(38)25-27(33-18-8-10-19(11-9-18)37-13-15-39-16-14-37)36-26(34-22-7-2-3-12-30-22)24(35-25)20-5-4-6-21-23(20)32-17-31-21/h2-12,17H,13-16H2,1H3,(H,29,38)(H,31,32)(H2,30,33,34,36)
InChIKeyWXDTVBYSBNLIHD-UHFFFAOYSA-N
XLogP4.10
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(1H-benzimidazol-4-yl)-6-methyl-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 175847932
6-(1-methylbenzimidazol-4-yl)-5-methylsulfanyl-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 166485023
8-(4-morpholin-4-ylanilino)-6-(pyridin-2-ylamino)-2H-2,7-naphthyridin-1-one
CID 50925324
6-(7-chloro-1-methylbenzimidazol-4-yl)-5-(methylamino)-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 166484712
3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
CID 168769034
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
3-[[5-(4-morpholin-4-ylanilino)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]amino]benzamide
CID 135870890
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
CID 117080367
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
CID 168769127
N-methyl-4-[8-(4-morpholin-4-ylanilino)-1-oxo-2H-2,7-naphthyridin-4-yl]benzamide
CID 66886982
5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 168769346

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide (CID 175847955) is 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide is CNC(=O)c1nc(-c2cccc3[nH]cnc23)c(Nc2ccccn2)nc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide?
The InChIKey is WXDTVBYSBNLIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-29-28(38)25-27(33-18-8-10-19(11-9-18)37-13-15-39-16-14-37)36-26(34-22-7-2-3-12-30-22)24(35-25)20-5-4-6-21-23(20)32-17-31-21/h2-12,17H,13-16H2,1H3,(H,29,38)(H,31,32)(H2,30,33,34,36).
What are the key properties of 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide?
6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-4-yl)-N-methyl-3-(4-morpholin-4-ylanilino)-5-(pyridin-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 175847955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).