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

C30H30N6O3 — CID 146345847

IUPAC2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OCC)ccc3n2)c1
InChIInChI=1S/C30H30N6O3/c1-3-14-31-28(37)19-39-24-7-5-6-21(15-24)29-35-27-13-12-25(38-4-2)16-26(27)30(36-29)34-23-10-8-20(9-11-23)22-17-32-33-18-22/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,31,37)(H,32,33)(H,34,35,36)
InChIKeyHYIHJMYNHDORCN-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.73
Rot. Bonds11

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

2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide (PubChem CID 146345847) 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-propylacetamide.

Molecular Properties

Compound Name2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide
PubChem CID146345847
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-propylacetamide
SMILESCCCNC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OCC)ccc3n2)c1
InChIInChI=1S/C30H30N6O3/c1-3-14-31-28(37)19-39-24-7-5-6-21(15-24)29-35-27-13-12-25(38-4-2)16-26(27)30(36-29)34-23-10-8-20(9-11-23)22-17-32-33-18-22/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,31,37)(H,32,33)(H,34,35,36)
InChIKeyHYIHJMYNHDORCN-UHFFFAOYSA-N
XLogP5.73
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
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

N-[(2R)-butan-2-yl]-2-[3-[6-methoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464785
N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464805
N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 159077163
2-[3-[4-[(6-amino-3-pyridinyl)amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 152605303
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
CID 151931595
N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
CID 150752796
2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 151368304
N-cyclopentyl-2-[3-[6-propan-2-yloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150547270
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 142464799
N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150772522
N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 59362002
N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592837

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-propylacetamide?
The IUPAC name of 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide (CID 146345847) is 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide?
The canonical SMILES for 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide is CCCNC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OCC)ccc3n2)c1.
What is the InChIKey of 2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide?
The InChIKey is HYIHJMYNHDORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-3-14-31-28(37)19-39-24-7-5-6-21(15-24)29-35-27-13-12-25(38-4-2)16-26(27)30(36-29)34-23-10-8-20(9-11-23)22-17-32-33-18-22/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,31,37)(H,32,33)(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-propylacetamide?
2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide has a molecular weight of 522.61 g/mol, XLogP of 5.73, 11 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-propylacetamide is sourced from PubChem (CID 146345847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).