(E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide

C35H39F2N9O3 — CID 146412360

IUPAC(E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCCN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(F)c(OC)cc(OC)c3F)c3ncnn34)c(NC(=O)/C=C/CN(C)C)c2)CC1
InChIInChI=1S/C35H39F2N9O3/c1-6-44-12-14-45(15-13-44)23-9-10-25(26(17-23)42-31(47)8-7-11-43(2)3)41-30-18-27-22(20-38-30)16-24(35-39-21-40-46(27)35)32-33(36)28(48-4)19-29(49-5)34(32)37/h7-10,16-21H,6,11-15H2,1-5H3,(H,38,41)(H,42,47)/b8-7+
InChIKeyVQGVROKYNKMJRN-BQYQJAHWSA-N
MW671.75 g/mol
LogP5.18
Rot. Bonds11

About (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146412360) has the molecular formula C35H39F2N9O3 and a molecular weight of 671.75 g/mol. Its IUPAC name is (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID146412360
Molecular FormulaC35H39F2N9O3
Molecular Weight671.75 g/mol
Exact Mass671.31
IUPAC Name(E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCCN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(F)c(OC)cc(OC)c3F)c3ncnn34)c(NC(=O)/C=C/CN(C)C)c2)CC1
InChIInChI=1S/C35H39F2N9O3/c1-6-44-12-14-45(15-13-44)23-9-10-25(26(17-23)42-31(47)8-7-11-43(2)3)41-30-18-27-22(20-38-30)16-24(35-39-21-40-46(27)35)32-33(36)28(48-4)19-29(49-5)34(32)37/h7-10,16-21H,6,11-15H2,1-5H3,(H,38,41)(H,42,47)/b8-7+
InChIKeyVQGVROKYNKMJRN-BQYQJAHWSA-N
XLogP5.18
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146412540
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146412545
N-[2-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-[1,3]oxazolo[5,4-c]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058311
(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 166876199
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one
CID 161015547
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
CID 153312555
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058557
N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 147824342
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058445
N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058248
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029214
N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 160661175

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide (CID 146412360) is (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide is CCN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(F)c(OC)cc(OC)c3F)c3ncnn34)c(NC(=O)/C=C/CN(C)C)c2)CC1.
What is the InChIKey of (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is VQGVROKYNKMJRN-BQYQJAHWSA-N. The full InChI is InChI=1S/C35H39F2N9O3/c1-6-44-12-14-45(15-13-44)23-9-10-25(26(17-23)42-31(47)8-7-11-43(2)3)41-30-18-27-22(20-38-30)16-24(35-39-21-40-46(27)35)32-33(36)28(48-4)19-29(49-5)34(32)37/h7-10,16-21H,6,11-15H2,1-5H3,(H,38,41)(H,42,47)/b8-7+.
What are the key properties of (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 671.75 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[4-(2,6-difluoro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146412360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).