tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C30H33F2N7O4 — CID 68662723

IUPACtert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2)CC1
InChIInChI=1S/C30H33F2N7O4/c1-30(2,3)43-29(41)39-11-9-18(10-12-39)16-42-20-7-8-21-24(15-20)33-17-34-28(21)36-25-13-19(37-38-25)14-26(40)35-23-6-4-5-22(31)27(23)32/h4-8,13,15,17-18H,9-12,14,16H2,1-3H3,(H,35,40)(H2,33,34,36,37,38)
InChIKeyHAAIBEOCCIICFR-UHFFFAOYSA-N
MW593.64 g/mol
LogP5.58
Rot. Bonds8

About tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 68662723) has the molecular formula C30H33F2N7O4 and a molecular weight of 593.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID68662723
Molecular FormulaC30H33F2N7O4
Molecular Weight593.64 g/mol
Exact Mass593.26
IUPAC Nametert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2)CC1
InChIInChI=1S/C30H33F2N7O4/c1-30(2,3)43-29(41)39-11-9-18(10-12-39)16-42-20-7-8-21-24(15-20)33-17-34-28(21)36-25-13-19(37-38-25)14-26(40)35-23-6-4-5-22(31)27(23)32/h4-8,13,15,17-18H,9-12,14,16H2,1-3H3,(H,35,40)(H2,33,34,36,37,38)
InChIKeyHAAIBEOCCIICFR-UHFFFAOYSA-N
XLogP5.58
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 69462936
N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 69463423
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10312249
N-(2,3-difluorophenyl)-2-[3-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10289802
tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 122470420
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10153234
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10129182
N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
CID 57401362
N-(3-fluorophenyl)-2-[3-[[7-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68662297
2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide
CID 69038956
[(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 10008707
N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68663047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 68662723) is tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is HAAIBEOCCIICFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O4/c1-30(2,3)43-29(41)39-11-9-18(10-12-39)16-42-20-7-8-21-24(15-20)33-17-34-28(21)36-25-13-19(37-38-25)14-26(40)35-23-6-4-5-22(31)27(23)32/h4-8,13,15,17-18H,9-12,14,16H2,1-3H3,(H,35,40)(H2,33,34,36,37,38).
What are the key properties of tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 593.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68662723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).