tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C56H62F2N12O6 — CID 158900815

IUPACtert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.COc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/2C28H31FN6O3/c2*1-28(2,3)38-27(36)34-11-9-21(10-12-34)35-17-20(16-31-35)32-26-30-15-18-13-19(29)14-23(25(18)33-26)22-7-5-6-8-24(22)37-4/h2*5-8,13-17,21H,9-12H2,1-4H3,(H,30,32,33)
InChIKeyJFKNCIYINCXVLI-UHFFFAOYSA-N
MW1037.19 g/mol
LogP11.91
Rot. Bonds10

About tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158900815) has the molecular formula C56H62F2N12O6 and a molecular weight of 1037.19 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID158900815
Molecular FormulaC56H62F2N12O6
Molecular Weight1037.19 g/mol
Exact Mass1036.49
IUPAC Nametert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.COc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/2C28H31FN6O3/c2*1-28(2,3)38-27(36)34-11-9-21(10-12-34)35-17-20(16-31-35)32-26-30-15-18-13-19(29)14-23(25(18)33-26)22-7-5-6-8-24(22)37-4/h2*5-8,13-17,21H,9-12H2,1-4H3,(H,30,32,33)
InChIKeyJFKNCIYINCXVLI-UHFFFAOYSA-N
XLogP11.91
TPSA188.80 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.19
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[4-[[9-(3-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 68059790
1-[4-[4-[[9-[(2-Methoxyphenyl)methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 68060160
1-[2-Fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
CID 69295291
tert-butyl 1-(6-(5-(2-fluoro-3-methoxyphenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 86709757
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]-N-[(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)carbamoyl]anilino]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea
CID 91284705
tert-butyl 1-[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91294815
tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118972204
Tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
CID 122648748
tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate
CID 122648882
1-Propan-2-yl-1-[[3-[6-[5-[[4-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]pyrazol-1-yl]methyl]imidazol-1-yl]pyrimidin-4-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 123919574
Tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 126495612
6-fluoro-8-(2-methoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
CID 126495669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 158900815) is tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.COc1ccccc1-c1cc(F)cc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JFKNCIYINCXVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31FN6O3/c2*1-28(2,3)38-27(36)34-11-9-21(10-12-34)35-17-20(16-31-35)32-26-30-15-18-13-19(29)14-23(25(18)33-26)22-7-5-6-8-24(22)37-4/h2*5-8,13-17,21H,9-12H2,1-4H3,(H,30,32,33).
What are the key properties of tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1037.19 g/mol, XLogP of 11.91, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158900815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).