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

C21H20N6O2 — CID 10157091

IUPAC2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
SMILESCc1cc(Nc2nc(Nc3ccc(CC(=O)O)c(C)c3)nc3ccccc23)n[nH]1
InChIInChI=1S/C21H20N6O2/c1-12-9-15(8-7-14(12)11-19(28)29)22-21-23-17-6-4-3-5-16(17)20(25-21)24-18-10-13(2)26-27-18/h3-10H,11H2,1-2H3,(H,28,29)(H3,22,23,24,25,26,27)
InChIKeyVIEMPZOLUBVFMA-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.08
Rot. Bonds6

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

2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid (PubChem CID 10157091) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
PubChem CID10157091
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
SMILESCc1cc(Nc2nc(Nc3ccc(CC(=O)O)c(C)c3)nc3ccccc23)n[nH]1
InChIInChI=1S/C21H20N6O2/c1-12-9-15(8-7-14(12)11-19(28)29)22-21-23-17-6-4-3-5-16(17)20(25-21)24-18-10-13(2)26-27-18/h3-10H,11H2,1-2H3,(H,28,29)(H3,22,23,24,25,26,27)
InChIKeyVIEMPZOLUBVFMA-UHFFFAOYSA-N
XLogP4.08
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid (CID 10157091) is 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid is Cc1cc(Nc2nc(Nc3ccc(CC(=O)O)c(C)c3)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
The InChIKey is VIEMPZOLUBVFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12-9-15(8-7-14(12)11-19(28)29)22-21-23-17-6-4-3-5-16(17)20(25-21)24-18-10-13(2)26-27-18/h3-10H,11H2,1-2H3,(H,28,29)(H3,22,23,24,25,26,27).
What are the key properties of 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid has a molecular weight of 388.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 10157091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).