3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H39F3N8O2 — CID 162544486

IUPAC3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(N(N)/C=C(/c2cnc3[nH]ccc3c2)N(C)C)c1
InChIInChI=1S/C33H39F3N8O2/c1-21-6-7-23(16-28(21)44(37)20-29(41(2)3)24-14-22-8-9-38-31(22)39-18-24)32(45)40-27-17-26(33(34,35)36)15-25(30(27)46-5)19-43-12-10-42(4)11-13-43/h6-9,14-18,20H,10-13,19,37H2,1-5H3,(H,38,39)(H,40,45)/b29-20-
InChIKeyRGXLNDAHBPYKHC-BRPDVVIDSA-N
MW636.72 g/mol
LogP5.14
Rot. Bonds9

About 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 162544486) has the molecular formula C33H39F3N8O2 and a molecular weight of 636.72 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID162544486
Molecular FormulaC33H39F3N8O2
Molecular Weight636.72 g/mol
Exact Mass636.31
IUPAC Name3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(N(N)/C=C(/c2cnc3[nH]ccc3c2)N(C)C)c1
InChIInChI=1S/C33H39F3N8O2/c1-21-6-7-23(16-28(21)44(37)20-29(41(2)3)24-14-22-8-9-38-31(22)39-18-24)32(45)40-27-17-26(33(34,35)36)15-25(30(27)46-5)19-43-12-10-42(4)11-13-43/h6-9,14-18,20H,10-13,19,37H2,1-5H3,(H,38,39)(H,40,45)/b29-20-
InChIKeyRGXLNDAHBPYKHC-BRPDVVIDSA-N
XLogP5.14
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034846
3-[amino-[(Z)-2-(dimethylamino)-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 154470970
3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 89209893
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 154470966
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118964037
3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118963984
[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
CID 163795332
1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
CID 162544613
3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide
CID 71035121
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
CID 165142612
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 162544486) is 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(N(N)/C=C(/c2cnc3[nH]ccc3c2)N(C)C)c1.
What is the InChIKey of 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is RGXLNDAHBPYKHC-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H39F3N8O2/c1-21-6-7-23(16-28(21)44(37)20-29(41(2)3)24-14-22-8-9-38-31(22)39-18-24)32(45)40-27-17-26(33(34,35)36)15-25(30(27)46-5)19-43-12-10-42(4)11-13-43/h6-9,14-18,20H,10-13,19,37H2,1-5H3,(H,38,39)(H,40,45)/b29-20-.
What are the key properties of 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 636.72 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 162544486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).