2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

C30H30N6O3 — CID 146345838

IUPAC2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2c1
InChIInChI=1S/C30H30N6O3/c1-4-38-25-12-13-27-26(15-25)30(34-23-10-8-20(9-11-23)22-16-31-32-17-22)36-29(35-27)21-6-5-7-24(14-21)39-18-28(37)33-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,31,32)(H,33,37)(H,34,35,36)
InChIKeyXKOYTLRGOQTKAU-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.73
Rot. Bonds10

About 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 146345838) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID146345838
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2c1
InChIInChI=1S/C30H30N6O3/c1-4-38-25-12-13-27-26(15-25)30(34-23-10-8-20(9-11-23)22-16-31-32-17-22)36-29(35-27)21-6-5-7-24(14-21)39-18-28(37)33-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,31,32)(H,33,37)(H,34,35,36)
InChIKeyXKOYTLRGOQTKAU-UHFFFAOYSA-N
XLogP5.73
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-(4-(1H-Indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)acetamide
CID 11950170
Belumosudil Mesylate
CID 146025939
N-(1-butyl-6-methoxypyrazolo[3,4-b]quinolin-3-yl)-2-methoxyacetamide
CID 1624464
N-(3-(4-(1H-Indazol-5-ylamino)-6-(2-(pyrrolidin-1-yl)ethoxy)quinazolin-2-yl)phenyl)butyramide
CID 25012088
N-(3-(4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl)phenyl)butyramide
CID 25012250
N1-(2-(6-methoxychroman-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl)-N1,N2,N2-trimethylethane-1,2-diamine
CID 53318621
2-((2-(6-Methoxychroman-3-yl)-6-(1h-pyrazol-4-yl)quinazolin-4-yl)(methyl)amino)ethanol
CID 53319935
N-tert-butyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159091
N-(2-methylpropyl)-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159094
N-(2-methylbutan-2-yl)-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159104
2-[3-[1-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]-N-propan-2-ylacetamide
CID 124159110
2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 124159111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 146345838) is 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2c1.
What is the InChIKey of 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is XKOYTLRGOQTKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-4-38-25-12-13-27-26(15-25)30(34-23-10-8-20(9-11-23)22-16-31-32-17-22)36-29(35-27)21-6-5-7-24(14-21)39-18-28(37)33-19(2)3/h5-17,19H,4,18H2,1-3H3,(H,31,32)(H,33,37)(H,34,35,36).
What are the key properties of 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 522.61 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 146345838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).