tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate

C33H33N5O4 — CID 118665024

IUPACtert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C33H33N5O4/c1-33(2,3)42-32(40)37-17-15-36(16-18-37)24-11-9-22(10-12-24)23-19-34-30-29(20-35-38(30)21-23)27-13-14-28(31(39)41-4)26-8-6-5-7-25(26)27/h5-14,19-21H,15-18H2,1-4H3
InChIKeyFTGOBCPYMCOXLN-UHFFFAOYSA-N
MW563.66 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118665024) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID118665024
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Nametert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C33H33N5O4/c1-33(2,3)42-32(40)37-17-15-36(16-18-37)24-11-9-22(10-12-24)23-19-34-30-29(20-35-38(30)21-23)27-13-14-28(31(39)41-4)26-8-6-5-7-25(26)27/h5-14,19-21H,15-18H2,1-4H3
InChIKeyFTGOBCPYMCOXLN-UHFFFAOYSA-N
XLogP6.06
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate (CID 118665024) is tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate is COC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is FTGOBCPYMCOXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-33(2,3)42-32(40)37-17-15-36(16-18-37)24-11-9-22(10-12-24)23-19-34-30-29(20-35-38(30)21-23)27-13-14-28(31(39)41-4)26-8-6-5-7-25(26)27/h5-14,19-21H,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).