2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid

C20H17N7O2 — CID 23535760

IUPAC2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)n2)cc1
InChIInChI=1S/C20H17N7O2/c28-18(29)10-13-6-8-15(9-7-13)23-19-21-12-22-20(25-19)24-17-11-16(26-27-17)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,28,29)(H3,21,22,23,24,25,26,27)
InChIKeyDLSVYMRTQXQPAB-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid

2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (PubChem CID 23535760) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
PubChem CID23535760
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)n2)cc1
InChIInChI=1S/C20H17N7O2/c28-18(29)10-13-6-8-15(9-7-13)23-19-21-12-22-20(25-19)24-17-11-16(26-27-17)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,28,29)(H3,21,22,23,24,25,26,27)
InChIKeyDLSVYMRTQXQPAB-UHFFFAOYSA-N
XLogP3.38
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536209
methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536213
Ethyl 2-[4-[[7-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetate
CID 59014177
2-[4-[3-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-fluorophenyl]acetic acid
CID 122110076
[2-(4-Carboxymethyl-3-methylphenylamino)-quinazolin-4-yl]-(5-methyl-2H-pyrazol-3-yl)-amine
CID 10157091
[2-(4-methoxycarbonylmethyl-3-methylphenylamino)-quinazolin-4-yl]-(5-methyl-2H-pyrazol-3-yl)-amine
CID 10222755
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
CID 10272305
2-[4-[(5-Ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid
CID 19975681
2-[4-[(5-Methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid
CID 19975742
2-[4-[(5-Ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-phenylpropanoic acid
CID 19975810
3-[4-[(5-Ethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-2-phenylpropanoic acid
CID 19975850
2-[2-methyl-4-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]phenyl]acetic acid
CID 20604256

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (CID 23535760) is 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)n2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The InChIKey is DLSVYMRTQXQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c28-18(29)10-13-6-8-15(9-7-13)23-19-21-12-22-20(25-19)24-17-11-16(26-27-17)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H,28,29)(H3,21,22,23,24,25,26,27).
What are the key properties of 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid has a molecular weight of 387.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-phenyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 23535760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).