tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C29H33N7O2 — CID 68758262

IUPACtert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCNc1cc(-c2cncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc(-c2ccccn2)n1
InChIInChI=1S/C29H33N7O2/c1-29(2,3)38-28(37)35-11-8-24(9-12-35)36-19-23(18-33-36)22-13-21(16-31-17-22)20-14-26(34-27(15-20)30-4)25-7-5-6-10-32-25/h5-7,10,13-19,24H,8-9,11-12H2,1-4H3,(H,30,34)
InChIKeyIHHRJXUHJZQKNE-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 68758262) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID68758262
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Nametert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCNc1cc(-c2cncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc(-c2ccccn2)n1
InChIInChI=1S/C29H33N7O2/c1-29(2,3)38-28(37)35-11-8-24(9-12-35)36-19-23(18-33-36)22-13-21(16-31-17-22)20-14-26(34-27(15-20)30-4)25-7-5-6-10-32-25/h5-7,10,13-19,24H,8-9,11-12H2,1-4H3,(H,30,34)
InChIKeyIHHRJXUHJZQKNE-UHFFFAOYSA-N
XLogP5.68
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 68758262) is tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CNc1cc(-c2cncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc(-c2ccccn2)n1.
What is the InChIKey of tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IHHRJXUHJZQKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-29(2,3)38-28(37)35-11-8-24(9-12-35)36-19-23(18-33-36)22-13-21(16-31-17-22)20-14-26(34-27(15-20)30-4)25-7-5-6-10-32-25/h5-7,10,13-19,24H,8-9,11-12H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[2-(methylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68758262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).