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

C22H20N6O2 — CID 10272305

IUPAC2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C22H20N6O2/c29-20(30)11-13-5-9-15(10-6-13)23-22-24-17-4-2-1-3-16(17)21(26-22)25-19-12-18(27-28-19)14-7-8-14/h1-6,9-10,12,14H,7-8,11H2,(H,29,30)(H3,23,24,25,26,27,28)
InChIKeyZIOCSYFSFZGSKU-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.34
Rot. Bonds7

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

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid (PubChem CID 10272305) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
PubChem CID10272305
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C22H20N6O2/c29-20(30)11-13-5-9-15(10-6-13)23-22-24-17-4-2-1-3-16(17)21(26-22)25-19-12-18(27-28-19)14-7-8-14/h1-6,9-10,12,14H,7-8,11H2,(H,29,30)(H3,23,24,25,26,27,28)
InChIKeyZIOCSYFSFZGSKU-UHFFFAOYSA-N
XLogP4.34
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid (CID 10272305) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
The InChIKey is ZIOCSYFSFZGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-20(30)11-13-5-9-15(10-6-13)23-22-24-17-4-2-1-3-16(17)21(26-22)25-19-12-18(27-28-19)14-7-8-14/h1-6,9-10,12,14H,7-8,11H2,(H,29,30)(H3,23,24,25,26,27,28).
What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 10272305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).