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

C37H48Cl2N8O8 — CID 162135660

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CO[C@@H]1CCC1CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C19H25ClN4O4.C18H23ClN4O4/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;1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24/h9-11,14H,6-8H2,1-5H3;8-10,12,24H,5-7H2,1-4H3/t11?,14-;10?,12-/m11/s1
InChIKeyZJGBVYKGENNCFW-WAMSZVOQSA-N
MW803.74 g/mol
LogP6.85
Rot. Bonds9

About 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

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 (PubChem CID 162135660) has the molecular formula C37H48Cl2N8O8 and a molecular weight of 803.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162135660
Molecular FormulaC37H48Cl2N8O8
Molecular Weight803.74 g/mol
Exact Mass802.30
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CO[C@@H]1CCC1CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C19H25ClN4O4.C18H23ClN4O4/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;1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24/h9-11,14H,6-8H2,1-5H3;8-10,12,24H,5-7H2,1-4H3/t11?,14-;10?,12-/m11/s1
InChIKeyZJGBVYKGENNCFW-WAMSZVOQSA-N
XLogP6.85
TPSA183.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.74
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CO[C@@H]1CCC1CC(=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-[(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?
The InChIKey is ZJGBVYKGENNCFW-WAMSZVOQSA-N. The full InChI is InChI=1S/C19H25ClN4O4.C18H23ClN4O4/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;1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24/h9-11,14H,6-8H2,1-5H3;8-10,12,24H,5-7H2,1-4H3/t11?,14-;10?,12-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 803.74 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162135660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).