2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide

C25H37FN6O — CID 143695839

IUPAC2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide
SMILESCCN(CC)c1ccc(CN(C(=O)C(C)(C)N/C=C(\N)CN(C)C)c2ccc(F)cc2)cn1
InChIInChI=1S/C25H37FN6O/c1-7-31(8-2)23-14-9-19(15-28-23)17-32(22-12-10-20(26)11-13-22)24(33)25(3,4)29-16-21(27)18-30(5)6/h9-16,29H,7-8,17-18,27H2,1-6H3/b21-16-
InChIKeyVNGRGBVFEXYOAZ-PGMHBOJBSA-N
MW456.61 g/mol
LogP3.33
Rot. Bonds11

About 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide

2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide (PubChem CID 143695839) has the molecular formula C25H37FN6O and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide
PubChem CID143695839
Molecular FormulaC25H37FN6O
Molecular Weight456.61 g/mol
Exact Mass456.30
IUPAC Name2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide
SMILESCCN(CC)c1ccc(CN(C(=O)C(C)(C)N/C=C(\N)CN(C)C)c2ccc(F)cc2)cn1
InChIInChI=1S/C25H37FN6O/c1-7-31(8-2)23-14-9-19(15-28-23)17-32(22-12-10-20(26)11-13-22)24(33)25(3,4)29-16-21(27)18-30(5)6/h9-16,29H,7-8,17-18,27H2,1-6H3/b21-16-
InChIKeyVNGRGBVFEXYOAZ-PGMHBOJBSA-N
XLogP3.33
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide
CID 24989313
N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 143694137
1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 25057379
N-(4-fluorophenyl)-2,2-dimethyl-N-[[6-[methyl(2-pyridin-3-ylethyl)amino]-3-pyridinyl]methyl]propanamide
CID 24990087
2-amino-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylpropanamide
CID 119846340
2-[[5-(aminomethyl)-2-pyridinyl]-ethylamino]acetamide
CID 103101253
2-[ethyl-[5-(methylaminomethyl)-2-pyridinyl]amino]acetamide
CID 103103171
N-ethyl-2-(ethylamino)-N-(4-fluorophenyl)-2-methylpropanamide
CID 55121871
2-amino-N-[[6-[cyclopropyl(ethyl)amino]-3-pyridinyl]methyl]-N-(4-fluorophenyl)-4-methylpentanamide
CID 25060782
2-[ethyl-[5-(methylaminomethyl)-2-pyridinyl]amino]-N,N-dimethylacetamide
CID 80630363
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-fluorophenoxy)ethyl]urea
CID 55794559
N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(4-fluorophenyl)pyrazolidine-4-carboxamide
CID 52986667

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide?
The IUPAC name of 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide (CID 143695839) is 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide is CCN(CC)c1ccc(CN(C(=O)C(C)(C)N/C=C(\N)CN(C)C)c2ccc(F)cc2)cn1.
What is the InChIKey of 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide?
The InChIKey is VNGRGBVFEXYOAZ-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H37FN6O/c1-7-31(8-2)23-14-9-19(15-28-23)17-32(22-12-10-20(26)11-13-22)24(33)25(3,4)29-16-21(27)18-30(5)6/h9-16,29H,7-8,17-18,27H2,1-6H3/b21-16-.
What are the key properties of 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide?
2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide has a molecular weight of 456.61 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-amino-3-(dimethylamino)prop-1-enyl]amino]-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 143695839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).