tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C17H22ClN5O4 — CID 137457546

IUPACtert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C17H22ClN5O4/c1-17(2,3)27-16(26)22(4)13-7-12(18)21-14-9(8-19-23(13)14)15(25)20-10-5-6-11(10)24/h7-8,10-11,24H,5-6H2,1-4H3,(H,20,25)/t10-,11+/m0/s1
InChIKeyAPKJXMCJMLLUCX-WDEREUQCSA-N
MW395.85 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137457546) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137457546
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC Nametert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C17H22ClN5O4/c1-17(2,3)27-16(26)22(4)13-7-12(18)21-14-9(8-19-23(13)14)15(25)20-10-5-6-11(10)24/h7-8,10-11,24H,5-6H2,1-4H3,(H,20,25)/t10-,11+/m0/s1
InChIKeyAPKJXMCJMLLUCX-WDEREUQCSA-N
XLogP2.01
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137457546) is tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12.
What is the InChIKey of tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is APKJXMCJMLLUCX-WDEREUQCSA-N. The full InChI is InChI=1S/C17H22ClN5O4/c1-17(2,3)27-16(26)22(4)13-7-12(18)21-14-9(8-19-23(13)14)15(25)20-10-5-6-11(10)24/h7-8,10-11,24H,5-6H2,1-4H3,(H,20,25)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 395.85 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137457546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).