benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate

C26H34N8O2 — CID 118132017

IUPACbenzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate
SMILESCCCN(C(C)C)C(CNC(=O)OCc1ccccc1)c1cc(N)n2ncc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C26H34N8O2/c1-5-11-33(18(2)3)23(15-28-26(35)36-17-19-9-7-6-8-10-19)22-12-24(27)34-25(31-22)21(14-30-34)20-13-29-32(4)16-20/h6-10,12-14,16,18,23H,5,11,15,17,27H2,1-4H3,(H,28,35)
InChIKeySAOMDCUDIXTJJR-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.80
Rot. Bonds10

About benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate

benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate (PubChem CID 118132017) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate
PubChem CID118132017
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Namebenzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate
SMILESCCCN(C(C)C)C(CNC(=O)OCc1ccccc1)c1cc(N)n2ncc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C26H34N8O2/c1-5-11-33(18(2)3)23(15-28-26(35)36-17-19-9-7-6-8-10-19)22-12-24(27)34-25(31-22)21(14-30-34)20-13-29-32(4)16-20/h6-10,12-14,16,18,23H,5,11,15,17,27H2,1-4H3,(H,28,35)
InChIKeySAOMDCUDIXTJJR-UHFFFAOYSA-N
XLogP3.80
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate (CID 118132017) is benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate is CCCN(C(C)C)C(CNC(=O)OCc1ccccc1)c1cc(N)n2ncc(-c3cnn(C)c3)c2n1.
What is the InChIKey of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate?
The InChIKey is SAOMDCUDIXTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-5-11-33(18(2)3)23(15-28-26(35)36-17-19-9-7-6-8-10-19)22-12-24(27)34-25(31-22)21(14-30-34)20-13-29-32(4)16-20/h6-10,12-14,16,18,23H,5,11,15,17,27H2,1-4H3,(H,28,35).
What are the key properties of benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate?
benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate has a molecular weight of 490.61 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[propan-2-yl(propyl)amino]ethyl]carbamate is sourced from PubChem (CID 118132017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).