tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C17H22ClN5O5 — CID 139373555

IUPACtert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)NC3COC[C@H]3O)cnn12
InChIInChI=1S/C17H22ClN5O5/c1-17(2,3)28-16(26)22(4)13-5-12(18)21-14-9(6-19-23(13)14)15(25)20-10-7-27-8-11(10)24/h5-6,10-11,24H,7-8H2,1-4H3,(H,20,25)/t10?,11-/m1/s1
InChIKeyRUYABHUXGAUSDG-RRKGBCIJSA-N
MW411.85 g/mol
LogP1.24
Rot. Bonds3

About tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 139373555) has the molecular formula C17H22ClN5O5 and a molecular weight of 411.85 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID139373555
Molecular FormulaC17H22ClN5O5
Molecular Weight411.85 g/mol
Exact Mass411.13
IUPAC Nametert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)NC3COC[C@H]3O)cnn12
InChIInChI=1S/C17H22ClN5O5/c1-17(2,3)28-16(26)22(4)13-5-12(18)21-14-9(6-19-23(13)14)15(25)20-10-7-27-8-11(10)24/h5-6,10-11,24H,7-8H2,1-4H3,(H,20,25)/t10?,11-/m1/s1
InChIKeyRUYABHUXGAUSDG-RRKGBCIJSA-N
XLogP1.24
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[5-chloro-3-[[(1R)-2-methylcyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 163747151
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457848
tert-butyl N-[5-chloro-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373488
tert-butyl N-[5-chloro-3-[[(1R,2R)-2-ethoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139383826
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457521
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139425665
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457760
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334685
[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
CID 176913758
tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
CID 161010340
tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[[(1S,2R)-2-hydroxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137450392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 139373555) is tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)NC3COC[C@H]3O)cnn12.
What is the InChIKey of tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is RUYABHUXGAUSDG-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H22ClN5O5/c1-17(2,3)28-16(26)22(4)13-5-12(18)21-14-9(6-19-23(13)14)15(25)20-10-7-27-8-11(10)24/h5-6,10-11,24H,7-8H2,1-4H3,(H,20,25)/t10?,11-/m1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 411.85 g/mol, XLogP of 1.24, 3 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-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 139373555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).