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

C18H24ClN5O4 — CID 137457411

IUPACtert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C18H24ClN5O4/c1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5/h8-9,11-12H,6-7H2,1-5H3,(H,21,25)/t11?,12-/m1/s1
InChIKeyNHOUNTLRXLBYIJ-PIJUOVFKSA-N
MW409.87 g/mol
LogP2.66
Rot. Bonds4

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

tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137457411) has the molecular formula C18H24ClN5O4 and a molecular weight of 409.87 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137457411
Molecular FormulaC18H24ClN5O4
Molecular Weight409.87 g/mol
Exact Mass409.15
IUPAC Nametert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C18H24ClN5O4/c1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5/h8-9,11-12H,6-7H2,1-5H3,(H,21,25)/t11?,12-/m1/s1
InChIKeyNHOUNTLRXLBYIJ-PIJUOVFKSA-N
XLogP2.66
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137457411) is tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is NHOUNTLRXLBYIJ-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H24ClN5O4/c1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5/h8-9,11-12H,6-7H2,1-5H3,(H,21,25)/t11?,12-/m1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 409.87 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137457411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).