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

C19H25ClN4O4 — CID 157334682

IUPACtert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CC[C@H]1CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C19H25ClN4O4/c1-19(2,3)28-18(26)23(4)16-9-15(20)22-17-12(10-21-24(16)17)13(25)8-11-6-7-14(11)27-5/h9-11,14H,6-8H2,1-5H3/t11-,14+/m0/s1
InChIKeyXVEJFAHZWOANJM-SMDDNHRTSA-N
MW408.89 g/mol
LogP3.75
Rot. Bonds5

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

tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 157334682) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID157334682
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Nametert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CC[C@H]1CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C19H25ClN4O4/c1-19(2,3)28-18(26)23(4)16-9-15(20)22-17-12(10-21-24(16)17)13(25)8-11-6-7-14(11)27-5/h9-11,14H,6-8H2,1-5H3/t11-,14+/m0/s1
InChIKeyXVEJFAHZWOANJM-SMDDNHRTSA-N
XLogP3.75
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157809159
tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 158930355
tert-butyl N-[5-chloro-3-[2-[(2S)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 153486195
tert-butyl N-[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 153486296
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-chloro-3-[2-[(2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 162135660
tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913720
tert-butyl N-[5-chloro-3-(2-cyclobutyloxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913732
tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913744
tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913749
tert-butyl N-[5-chloro-3-[2-(oxolan-2-yl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913781
tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157321602
tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 157334682) is tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@@H]1CC[C@H]1CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is XVEJFAHZWOANJM-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-19(2,3)28-18(26)23(4)16-9-15(20)22-17-12(10-21-24(16)17)13(25)8-11-6-7-14(11)27-5/h9-11,14H,6-8H2,1-5H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 408.89 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 157334682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).