(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide

C26H27FN6O — CID 27818581

IUPAC(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H27FN6O/c1-16-13-17(2)31-26(30-16)33-25(32-24(34)18(3)19-7-5-4-6-8-19)28-12-11-20-15-29-23-10-9-21(27)14-22(20)23/h4-10,13-15,18,29H,11-12H2,1-3H3,(H2,28,30,31,32,33,34)/t18-/m0/s1
InChIKeyNQRYAQLQBPIDSM-SFHVURJKSA-N
MW458.54 g/mol
LogP4.64
Rot. Bonds6

About (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide

(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide (PubChem CID 27818581) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
PubChem CID27818581
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H27FN6O/c1-16-13-17(2)31-26(30-16)33-25(32-24(34)18(3)19-7-5-4-6-8-19)28-12-11-20-15-29-23-10-9-21(27)14-22(20)23/h4-10,13-15,18,29H,11-12H2,1-3H3,(H2,28,30,31,32,33,34)/t18-/m0/s1
InChIKeyNQRYAQLQBPIDSM-SFHVURJKSA-N
XLogP4.64
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
CID 16583845
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-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
(2R)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354497
(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354498
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 4873851
(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
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
CID 17090112
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090088
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide (CID 27818581) is (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)c2ccccc2)n1.
What is the InChIKey of (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide?
The InChIKey is NQRYAQLQBPIDSM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-16-13-17(2)31-26(30-16)33-25(32-24(34)18(3)19-7-5-4-6-8-19)28-12-11-20-15-29-23-10-9-21(27)14-22(20)23/h4-10,13-15,18,29H,11-12H2,1-3H3,(H2,28,30,31,32,33,34)/t18-/m0/s1.
What are the key properties of (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide?
(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide has a molecular weight of 458.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide is sourced from PubChem (CID 27818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).