tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate

C25H30N8O3 — CID 90654183

IUPACtert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(NC(=O)OC(C)(C)C)C5)c34)cnn2C)cc1
InChIInChI=1S/C25H30N8O3/c1-25(2,3)36-24(34)29-16-12-33(13-16)23-19-20(30-32(5)22(19)26-14-27-23)18-11-28-31(4)21(18)15-7-9-17(35-6)10-8-15/h7-11,14,16H,12-13H2,1-6H3,(H,29,34)
InChIKeyGOCMPYZGHHOJBN-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate (PubChem CID 90654183) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
PubChem CID90654183
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Nametert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(NC(=O)OC(C)(C)C)C5)c34)cnn2C)cc1
InChIInChI=1S/C25H30N8O3/c1-25(2,3)36-24(34)29-16-12-33(13-16)23-19-20(30-32(5)22(19)26-14-27-23)18-11-28-31(4)21(18)15-7-9-17(35-6)10-8-15/h7-11,14,16H,12-13H2,1-6H3,(H,29,34)
InChIKeyGOCMPYZGHHOJBN-UHFFFAOYSA-N
XLogP3.15
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate (CID 90654183) is tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate is COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(NC(=O)OC(C)(C)C)C5)c34)cnn2C)cc1.
What is the InChIKey of tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
The InChIKey is GOCMPYZGHHOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-25(2,3)36-24(34)29-16-12-33(13-16)23-19-20(30-32(5)22(19)26-14-27-23)18-11-28-31(4)21(18)15-7-9-17(35-6)10-8-15/h7-11,14,16H,12-13H2,1-6H3,(H,29,34).
What are the key properties of tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate has a molecular weight of 490.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 90654183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).