tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate

C31H31FN8O6 — CID 157047086

IUPACtert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate
SMILESCOc1ncc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CN(C(=O)OC(C)(C)C)C6)cc45)cc3F)n2)cn1
InChIInChI=1S/C31H31FN8O6/c1-31(2,3)46-30(41)39-15-20(16-39)44-26-11-21-23(12-25(26)42-4)35-17-36-28(21)37-18-6-7-24(22(32)10-18)45-27-8-9-40(38-27)19-13-33-29(43-5)34-14-19/h6-14,17,20H,15-16H2,1-5H3,(H,35,36,37)
InChIKeyNFYKVAXRBKVSNV-UHFFFAOYSA-N
MW630.64 g/mol
LogP5.30
Rot. Bonds9

About tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate (PubChem CID 157047086) has the molecular formula C31H31FN8O6 and a molecular weight of 630.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate
PubChem CID157047086
Molecular FormulaC31H31FN8O6
Molecular Weight630.64 g/mol
Exact Mass630.24
IUPAC Nametert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate
SMILESCOc1ncc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CN(C(=O)OC(C)(C)C)C6)cc45)cc3F)n2)cn1
InChIInChI=1S/C31H31FN8O6/c1-31(2,3)46-30(41)39-15-20(16-39)44-26-11-21-23(12-25(26)42-4)35-17-36-28(21)37-18-6-7-24(22(32)10-18)45-27-8-9-40(38-27)19-13-33-29(43-5)34-14-19/h6-14,17,20H,15-16H2,1-5H3,(H,35,36,37)
InChIKeyNFYKVAXRBKVSNV-UHFFFAOYSA-N
XLogP5.30
TPSA147.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate with MolForge

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Related Compounds

CID 157047055
CID 157047055
1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 157046906
5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile
CID 166849939
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate
CID 69077108
tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801672
1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 172526414
(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
CID 91291086
tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate
CID 166539939
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190
1-[4-[4-(4-fluoro-3-methoxyanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-2-hydroxypropan-1-one
CID 143016050
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate (CID 157047086) is tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate is COc1ncc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CN(C(=O)OC(C)(C)C)C6)cc45)cc3F)n2)cn1.
What is the InChIKey of tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate?
The InChIKey is NFYKVAXRBKVSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O6/c1-31(2,3)46-30(41)39-15-20(16-39)44-26-11-21-23(12-25(26)42-4)35-17-36-28(21)37-18-6-7-24(22(32)10-18)45-27-8-9-40(38-27)19-13-33-29(43-5)34-14-19/h6-14,17,20H,15-16H2,1-5H3,(H,35,36,37).
What are the key properties of tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate has a molecular weight of 630.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 157047086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).