tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate

C30H36N6O2 — CID 165398915

IUPACtert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate
SMILESCc1nn2c(N3CCNCC3)cc(-c3cccc(CCNC(=O)OC(C)(C)C)c3)nc2c1-c1ccccc1
InChIInChI=1S/C30H36N6O2/c1-21-27(23-10-6-5-7-11-23)28-33-25(20-26(36(28)34-21)35-17-15-31-16-18-35)24-12-8-9-22(19-24)13-14-32-29(37)38-30(2,3)4/h5-12,19-20,31H,13-18H2,1-4H3,(H,32,37)
InChIKeyKNXLRCARZJPBSR-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate (PubChem CID 165398915) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate
PubChem CID165398915
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Nametert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate
SMILESCc1nn2c(N3CCNCC3)cc(-c3cccc(CCNC(=O)OC(C)(C)C)c3)nc2c1-c1ccccc1
InChIInChI=1S/C30H36N6O2/c1-21-27(23-10-6-5-7-11-23)28-33-25(20-26(36(28)34-21)35-17-15-31-16-18-35)24-12-8-9-22(19-24)13-14-32-29(37)38-30(2,3)4/h5-12,19-20,31H,13-18H2,1-4H3,(H,32,37)
InChIKeyKNXLRCARZJPBSR-UHFFFAOYSA-N
XLogP4.85
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide
CID 171725784
tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 163269267
tert-butyl N-[2-[3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 68603052
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
CID 7596250
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
CID 163269415
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[2-[2-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]ethylamino]ethyl]carbamate
CID 118958752
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 130303205
2-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 23604300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate (CID 165398915) is tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate is Cc1nn2c(N3CCNCC3)cc(-c3cccc(CCNC(=O)OC(C)(C)C)c3)nc2c1-c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate?
The InChIKey is KNXLRCARZJPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-21-27(23-10-6-5-7-11-23)28-33-25(20-26(36(28)34-21)35-17-15-31-16-18-35)24-12-8-9-22(19-24)13-14-32-29(37)38-30(2,3)4/h5-12,19-20,31H,13-18H2,1-4H3,(H,32,37).
What are the key properties of tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate has a molecular weight of 512.66 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2-methyl-3-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 165398915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).