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

C32H37F2N7O5 — CID 86643125

IUPACtert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOc1cc(OC[C@H]2CCCCN2C(=O)OC(C)(C)C)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C32H37F2N7O5/c1-5-44-22-13-25-28(26(14-22)45-18-21-9-6-7-12-41(21)31(43)46-32(2,3)4)30(36-19-35-25)38-20-15-37-40(16-20)17-27(42)39-24-11-8-10-23(33)29(24)34/h8,10-11,13-16,19,21H,5-7,9,12,17-18H2,1-4H3,(H,39,42)(H,35,36,38)/t21-/m1/s1
InChIKeyOCFCWBVGIIAWGT-OAQYLSRUSA-N
MW637.69 g/mol
LogP6.05
Rot. Bonds10

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

tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 86643125) has the molecular formula C32H37F2N7O5 and a molecular weight of 637.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID86643125
Molecular FormulaC32H37F2N7O5
Molecular Weight637.69 g/mol
Exact Mass637.28
IUPAC Nametert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOc1cc(OC[C@H]2CCCCN2C(=O)OC(C)(C)C)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C32H37F2N7O5/c1-5-44-22-13-25-28(26(14-22)45-18-21-9-6-7-12-41(21)31(43)46-32(2,3)4)30(36-19-35-25)38-20-15-37-40(16-20)17-27(42)39-24-11-8-10-23(33)29(24)34/h8,10-11,13-16,19,21H,5-7,9,12,17-18H2,1-4H3,(H,39,42)(H,35,36,38)/t21-/m1/s1
InChIKeyOCFCWBVGIIAWGT-OAQYLSRUSA-N
XLogP6.05
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-Aminopyrazole quinazoline, 6
CID 11249657
4-Aminopyrazole quinazoline, 4
CID 25138094
4-Aminopyrazole quinazoline, 7
CID 25138095
4-Aminopyrazole quinazoline, 8
CID 25138096
Ubavitinib
CID 134814269
7-[2-(4-Acetylpiperazin-1-yl)ethoxy]-4-(5-chloro-2-methoxypyrimidin-4-ylamino)-5-isopropoxyquinazoline
CID 11752657
N,N-dimethyl-2-[(4-{[1-(pyridin-2-ylmethyl)-1H-indazol-5-yl]amino}quinazolin-5-yl)oxy]acetamide
CID 16117089
N-[4-[(5,7-dimethoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135367787
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]-N-[5-(dimethylamino)-2-pyridinyl]acetamide
CID 57398329
2-[4-(5,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57399985
N-(3-methoxyphenyl)-2-[4-[7-methoxy-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
CID 57401785
N-[4-(5,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 145968699

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 86643125) is tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate is CCOc1cc(OC[C@H]2CCCCN2C(=O)OC(C)(C)C)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is OCFCWBVGIIAWGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H37F2N7O5/c1-5-44-22-13-25-28(26(14-22)45-18-21-9-6-7-12-41(21)31(43)46-32(2,3)4)30(36-19-35-25)38-20-15-37-40(16-20)17-27(42)39-24-11-8-10-23(33)29(24)34/h8,10-11,13-16,19,21H,5-7,9,12,17-18H2,1-4H3,(H,39,42)(H,35,36,38)/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 637.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86643125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).