tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate

C26H33ClN6O4 — CID 143292169

IUPACtert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(CC(=O)NC3CCCNC3)c(Cl)nc3ccnn23)cc1
InChIInChI=1S/C26H33ClN6O4/c1-5-36-19-10-8-18(9-11-19)32(25(35)37-26(2,3)4)24-20(23(27)31-21-12-14-29-33(21)24)15-22(34)30-17-7-6-13-28-16-17/h8-12,14,17,28H,5-7,13,15-16H2,1-4H3,(H,30,34)
InChIKeyFZKXCRWUKVSGLN-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate

tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate (PubChem CID 143292169) has the molecular formula C26H33ClN6O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate
PubChem CID143292169
Molecular FormulaC26H33ClN6O4
Molecular Weight529.04 g/mol
Exact Mass528.23
IUPAC Nametert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(CC(=O)NC3CCCNC3)c(Cl)nc3ccnn23)cc1
InChIInChI=1S/C26H33ClN6O4/c1-5-36-19-10-8-18(9-11-19)32(25(35)37-26(2,3)4)24-20(23(27)31-21-12-14-29-33(21)24)15-22(34)30-17-7-6-13-28-16-17/h8-12,14,17,28H,5-7,13,15-16H2,1-4H3,(H,30,34)
InChIKeyFZKXCRWUKVSGLN-UHFFFAOYSA-N
XLogP4.27
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate (CID 143292169) is tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate is CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(CC(=O)NC3CCCNC3)c(Cl)nc3ccnn23)cc1.
What is the InChIKey of tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate?
The InChIKey is FZKXCRWUKVSGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O4/c1-5-36-19-10-8-18(9-11-19)32(25(35)37-26(2,3)4)24-20(23(27)31-21-12-14-29-33(21)24)15-22(34)30-17-7-6-13-28-16-17/h8-12,14,17,28H,5-7,13,15-16H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate?
tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate has a molecular weight of 529.04 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-6-[2-oxo-2-(piperidin-3-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)carbamate is sourced from PubChem (CID 143292169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).