tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate

C26H26ClN5O2 — CID 166529619

IUPACtert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccccn2)cc1)c1cc(Cl)nc2c(C3CC3)cnn12
InChIInChI=1S/C26H26ClN5O2/c1-26(2,3)34-25(33)31(16-17-7-9-19(10-8-17)21-6-4-5-13-28-21)23-14-22(27)30-24-20(18-11-12-18)15-29-32(23)24/h4-10,13-15,18H,11-12,16H2,1-3H3
InChIKeyHFXNBYBDLZDOOZ-UHFFFAOYSA-N
MW475.98 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate

tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate (PubChem CID 166529619) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate
PubChem CID166529619
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Nametert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccccn2)cc1)c1cc(Cl)nc2c(C3CC3)cnn12
InChIInChI=1S/C26H26ClN5O2/c1-26(2,3)34-25(33)31(16-17-7-9-19(10-8-17)21-6-4-5-13-28-21)23-14-22(27)30-24-20(18-11-12-18)15-29-32(23)24/h4-10,13-15,18H,11-12,16H2,1-3H3
InChIKeyHFXNBYBDLZDOOZ-UHFFFAOYSA-N
XLogP6.26
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate (CID 166529619) is tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccccn2)cc1)c1cc(Cl)nc2c(C3CC3)cnn12.
What is the InChIKey of tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate?
The InChIKey is HFXNBYBDLZDOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-26(2,3)34-25(33)31(16-17-7-9-19(10-8-17)21-6-4-5-13-28-21)23-14-22(27)30-24-20(18-11-12-18)15-29-32(23)24/h4-10,13-15,18H,11-12,16H2,1-3H3.
What are the key properties of tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate?
tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate has a molecular weight of 475.98 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate is sourced from PubChem (CID 166529619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).