tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate

C37H38F3N7O4 — CID 66898265

IUPACtert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C37H38F3N7O4/c1-21-9-10-22(33(48)44-26-8-6-7-25(17-26)37(38,39)40)15-28(21)29-16-23-18-42-34(41)45-31(23)30(32(29)50-5)24-19-43-47(20-24)27-11-13-46(14-12-27)35(49)51-36(2,3)4/h6-10,15-20,27H,11-14H2,1-5H3,(H,44,48)(H2,41,42,45)
InChIKeyLNCPAWCHAROVKR-UHFFFAOYSA-N
MW701.75 g/mol
LogP7.90
Rot. Bonds6

About tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66898265) has the molecular formula C37H38F3N7O4 and a molecular weight of 701.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66898265
Molecular FormulaC37H38F3N7O4
Molecular Weight701.75 g/mol
Exact Mass701.29
IUPAC Nametert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C37H38F3N7O4/c1-21-9-10-22(33(48)44-26-8-6-7-25(17-26)37(38,39)40)15-28(21)29-16-23-18-42-34(41)45-31(23)30(32(29)50-5)24-19-43-47(20-24)27-11-13-46(14-12-27)35(49)51-36(2,3)4/h6-10,15-20,27H,11-14H2,1-5H3,(H,44,48)(H2,41,42,45)
InChIKeyLNCPAWCHAROVKR-UHFFFAOYSA-N
XLogP7.90
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 137143953
3-[7-methoxy-2-(propan-2-ylamino)-8-pyridin-2-ylquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 66922089
tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67521285
3-(2-amino-8-bromo-7-methoxyquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide
CID 66898358
tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524533
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-[6-amino-5-[(2-methoxyphenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524549
tert-butyl 3-[4-(2-methoxy-3,6-dimethylphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 167486323
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 66898265) is tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LNCPAWCHAROVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N7O4/c1-21-9-10-22(33(48)44-26-8-6-7-25(17-26)37(38,39)40)15-28(21)29-16-23-18-42-34(41)45-31(23)30(32(29)50-5)24-19-43-47(20-24)27-11-13-46(14-12-27)35(49)51-36(2,3)4/h6-10,15-20,27H,11-14H2,1-5H3,(H,44,48)(H2,41,42,45).
What are the key properties of tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 701.75 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-amino-7-methoxy-6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]quinazolin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66898265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).