(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

C27H27FN6O2 — CID 16584984

IUPAC(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(=N\CCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C27H27FN6O2/c1-17-14-18(2)32-27(31-17)34-26(33-25(35)11-6-19-4-8-22(36-3)9-5-19)29-13-12-20-16-30-24-10-7-21(28)15-23(20)24/h4-11,14-16,30H,12-13H2,1-3H3,(H2,29,31,32,33,34,35)/b11-6+
InChIKeyCVVDWDKBLUNTRL-IZZDOVSWSA-N
MW486.55 g/mol
LogP4.56
Rot. Bonds7

About (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 16584984) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID16584984
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(=N\CCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C27H27FN6O2/c1-17-14-18(2)32-27(31-17)34-26(33-25(35)11-6-19-4-8-22(36-3)9-5-19)29-13-12-20-16-30-24-10-7-21(28)15-23(20)24/h4-11,14-16,30H,12-13H2,1-3H3,(H2,29,31,32,33,34,35)/b11-6+
InChIKeyCVVDWDKBLUNTRL-IZZDOVSWSA-N
XLogP4.56
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4873887
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2718739
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17038121
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide
CID 17038122
(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
CID 27818581
3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide
CID 4873902
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
CID 17090112
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
CID 16584833
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(4-methylphenyl)sulfanylacetamide
CID 17354835

Frequently Asked Questions

What is the IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 16584984) is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N/C(=N\CCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is CVVDWDKBLUNTRL-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17-14-18(2)32-27(31-17)34-26(33-25(35)11-6-19-4-8-22(36-3)9-5-19)29-13-12-20-16-30-24-10-7-21(28)15-23(20)24/h4-11,14-16,30H,12-13H2,1-3H3,(H2,29,31,32,33,34,35)/b11-6+.
What are the key properties of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 486.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).