tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C26H33N7O4 — CID 137450304

IUPACtert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccc(C3CCCCO3)n2)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C26H33N7O4/c1-26(2,3)37-25(35)32(4)22-14-21(30-20-10-7-8-18(29-20)19-9-5-6-13-36-19)31-23-17(15-27-33(22)23)24(34)28-16-11-12-16/h7-8,10,14-16,19H,5-6,9,11-13H2,1-4H3,(H,28,34)(H,29,30,31)
InChIKeyKFFWYFIOYHNJMW-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450304) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137450304
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Nametert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccc(C3CCCCO3)n2)nc2c(C(=O)NC3CC3)cnn12
InChIInChI=1S/C26H33N7O4/c1-26(2,3)37-25(35)32(4)22-14-21(30-20-10-7-8-18(29-20)19-9-5-6-13-36-19)31-23-17(15-27-33(22)23)24(34)28-16-11-12-16/h7-8,10,14-16,19H,5-6,9,11-13H2,1-4H3,(H,28,34)(H,29,30,31)
InChIKeyKFFWYFIOYHNJMW-UHFFFAOYSA-N
XLogP4.37
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450304) is tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccc(C3CCCCO3)n2)nc2c(C(=O)NC3CC3)cnn12.
What is the InChIKey of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is KFFWYFIOYHNJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-26(2,3)37-25(35)32(4)22-14-21(30-20-10-7-8-18(29-20)19-9-5-6-13-36-19)31-23-17(15-27-33(22)23)24(34)28-16-11-12-16/h7-8,10,14-16,19H,5-6,9,11-13H2,1-4H3,(H,28,34)(H,29,30,31).
What are the key properties of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 507.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).