tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate

C31H33N7O2 — CID 118875951

IUPACtert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cn1
InChIInChI=1S/C31H33N7O2/c1-20-17-36(30(39)40-31(3,4)5)18-21(2)38(20)28-12-11-22(14-33-28)23-15-34-29-26(16-35-37(29)19-23)24-8-6-10-27-25(24)9-7-13-32-27/h6-16,19-21H,17-18H2,1-5H3
InChIKeyIFHZFHSIJYXDBF-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.84
Rot. Bonds3

About tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118875951) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID118875951
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Nametert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cn1
InChIInChI=1S/C31H33N7O2/c1-20-17-36(30(39)40-31(3,4)5)18-21(2)38(20)28-12-11-22(14-33-28)23-15-34-29-26(16-35-37(29)19-23)24-8-6-10-27-25(24)9-7-13-32-27/h6-16,19-21H,17-18H2,1-5H3
InChIKeyIFHZFHSIJYXDBF-UHFFFAOYSA-N
XLogP5.84
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 118875951) is tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cn1.
What is the InChIKey of tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is IFHZFHSIJYXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-20-17-36(30(39)40-31(3,4)5)18-21(2)38(20)28-12-11-22(14-33-28)23-15-34-29-26(16-35-37(29)19-23)24-8-6-10-27-25(24)9-7-13-32-27/h6-16,19-21H,17-18H2,1-5H3.
What are the key properties of tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-4-[5-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118875951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).