2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid

C25H34FN9O4 — CID 175529670

IUPAC2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid
SMILESCOCCN(CCOC)c1nc(NC(C(=O)O)c2cnc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H34FN9O4/c1-38-13-11-35(12-14-39-2)25-31-23(29-21(22(36)37)20-15-27-17-28-20)30-24(32-25)34-9-7-33(8-10-34)16-18-3-5-19(26)6-4-18/h3-6,15,17,21H,7-14,16H2,1-2H3,(H,27,28)(H,36,37)(H,29,30,31,32)
InChIKeyNTCQWJASYLOJMX-UHFFFAOYSA-N
MW543.60 g/mol
LogP1.39
Rot. Bonds14

About 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid

2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid (PubChem CID 175529670) has the molecular formula C25H34FN9O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid
PubChem CID175529670
Molecular FormulaC25H34FN9O4
Molecular Weight543.60 g/mol
Exact Mass543.27
IUPAC Name2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid
SMILESCOCCN(CCOC)c1nc(NC(C(=O)O)c2cnc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H34FN9O4/c1-38-13-11-35(12-14-39-2)25-31-23(29-21(22(36)37)20-15-27-17-28-20)30-24(32-25)34-9-7-33(8-10-34)16-18-3-5-19(26)6-4-18/h3-6,15,17,21H,7-14,16H2,1-2H3,(H,27,28)(H,36,37)(H,29,30,31,32)
InChIKeyNTCQWJASYLOJMX-UHFFFAOYSA-N
XLogP1.39
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid with MolForge

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Related Compounds

2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
3-[(1-benzylpiperidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 44389997
benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
CID 117071801
(4R)-5-[[2-(benzylamino)pyrimidin-5-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 95870312
2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100934
2-[[2-Carboxy-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 67111443
2-[[2-Carboxy-2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 68756659
2-[[2-Carboxy-2-[3-[(2-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70070799
2-[[2-Carboxy-2-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70072874
2-[[2-Carboxy-2-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70073207
2-[[2-Carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70073751
2-[[2-Carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086624

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
The IUPAC name of 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid (CID 175529670) is 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid.
What is the SMILES notation for 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
The canonical SMILES for 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid is COCCN(CCOC)c1nc(NC(C(=O)O)c2cnc[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
The InChIKey is NTCQWJASYLOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN9O4/c1-38-13-11-35(12-14-39-2)25-31-23(29-21(22(36)37)20-15-27-17-28-20)30-24(32-25)34-9-7-33(8-10-34)16-18-3-5-19(26)6-4-18/h3-6,15,17,21H,7-14,16H2,1-2H3,(H,27,28)(H,36,37)(H,29,30,31,32).
What are the key properties of 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid has a molecular weight of 543.60 g/mol, XLogP of 1.39, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-methoxyethyl)amino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid is sourced from PubChem (CID 175529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).