tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate

C31H38N6O3 — CID 122648851

IUPACtert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12
InChIInChI=1S/C31H38N6O3/c1-20(2)37-27(18-25(35-37)21-14-16-36(17-15-21)30(38)40-31(3,4)5)33-29-32-19-22-10-9-12-24(28(22)34-29)23-11-7-8-13-26(23)39-6/h7-13,18-21H,14-17H2,1-6H3,(H,32,33,34)
InChIKeyMVYVRIVAQDXAMS-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.94
Rot. Bonds6

About tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 122648851) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
PubChem CID122648851
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Nametert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12
InChIInChI=1S/C31H38N6O3/c1-20(2)37-27(18-25(35-37)21-14-16-36(17-15-21)30(38)40-31(3,4)5)33-29-32-19-22-10-9-12-24(28(22)34-29)23-11-7-8-13-26(23)39-6/h7-13,18-21H,14-17H2,1-6H3,(H,32,33,34)
InChIKeyMVYVRIVAQDXAMS-UHFFFAOYSA-N
XLogP6.94
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate (CID 122648851) is tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate is COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.
What is the InChIKey of tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is MVYVRIVAQDXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-20(2)37-27(18-25(35-37)21-14-16-36(17-15-21)30(38)40-31(3,4)5)33-29-32-19-22-10-9-12-24(28(22)34-29)23-11-7-8-13-26(23)39-6/h7-13,18-21H,14-17H2,1-6H3,(H,32,33,34).
What are the key properties of tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).