3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C29H33F3N8O2 — CID 162600407

IUPAC3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCN/C(=C\N(N)c1cc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)ccc1C)c1cnc(NC(C)=O)nc1
InChIInChI=1S/C29H33F3N8O2/c1-18-6-7-21(12-26(18)40(33)17-25(34-3)22-14-35-28(36-15-22)37-19(2)41)27(42)38-24-11-20(16-39-8-4-5-9-39)10-23(13-24)29(30,31)32/h6-7,10-15,17,34H,4-5,8-9,16,33H2,1-3H3,(H,38,42)(H,35,36,37,41)/b25-17-
InChIKeyJLNRTPZWVAQDJU-UQQQWYQISA-N
MW582.63 g/mol
LogP4.51
Rot. Bonds9

About 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 162600407) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID162600407
Molecular FormulaC29H33F3N8O2
Molecular Weight582.63 g/mol
Exact Mass582.27
IUPAC Name3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCN/C(=C\N(N)c1cc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)ccc1C)c1cnc(NC(C)=O)nc1
InChIInChI=1S/C29H33F3N8O2/c1-18-6-7-21(12-26(18)40(33)17-25(34-3)22-14-35-28(36-15-22)37-19(2)41)27(42)38-24-11-20(16-39-8-4-5-9-39)10-23(13-24)29(30,31)32/h6-7,10-15,17,34H,4-5,8-9,16,33H2,1-3H3,(H,38,42)(H,35,36,37,41)/b25-17-
InChIKeyJLNRTPZWVAQDJU-UQQQWYQISA-N
XLogP4.51
TPSA128.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 54.51
H-Bond Donors ≤ 54
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

N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
CID 162544598
3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035058
N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 162600455
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366637
3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034847
3,4-dimethyl-N-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 70790693
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 71034865
CID 58148317
CID 58148317
3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 155207239
4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 118963926
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 162600407) is 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CN/C(=C\N(N)c1cc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)ccc1C)c1cnc(NC(C)=O)nc1.
What is the InChIKey of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JLNRTPZWVAQDJU-UQQQWYQISA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-18-6-7-21(12-26(18)40(33)17-25(34-3)22-14-35-28(36-15-22)37-19(2)41)27(42)38-24-11-20(16-39-8-4-5-9-39)10-23(13-24)29(30,31)32/h6-7,10-15,17,34H,4-5,8-9,16,33H2,1-3H3,(H,38,42)(H,35,36,37,41)/b25-17-.
What are the key properties of 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162600407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).