tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate

C35H41N9O3 — CID 146189355

IUPACtert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate
SMILESCC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C35H41N9O3/c1-23(2)28-22-38-44-31(28)40-30(41-33(44)36-21-26-10-6-7-13-29(26)43-17-9-16-37-43)24-11-8-12-25(20-24)32(45)42-18-14-27(15-19-42)39-34(46)47-35(3,4)5/h6-13,16-17,20,22-23,27H,14-15,18-19,21H2,1-5H3,(H,39,46)(H,36,40,41)
InChIKeyKYAJDJDSBFKKMD-UHFFFAOYSA-N
MW635.77 g/mol
LogP5.84
Rot. Bonds8

About tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate (PubChem CID 146189355) has the molecular formula C35H41N9O3 and a molecular weight of 635.77 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate
PubChem CID146189355
Molecular FormulaC35H41N9O3
Molecular Weight635.77 g/mol
Exact Mass635.33
IUPAC Nametert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate
SMILESCC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C35H41N9O3/c1-23(2)28-22-38-44-31(28)40-30(41-33(44)36-21-26-10-6-7-13-29(26)43-17-9-16-37-43)24-11-8-12-25(20-24)32(45)42-18-14-27(15-19-42)39-34(46)47-35(3,4)5/h6-13,16-17,20,22-23,27H,14-15,18-19,21H2,1-5H3,(H,39,46)(H,36,40,41)
InChIKeyKYAJDJDSBFKKMD-UHFFFAOYSA-N
XLogP5.84
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate (CID 146189355) is tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate is CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)c3)nc12.
What is the InChIKey of tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate?
The InChIKey is KYAJDJDSBFKKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O3/c1-23(2)28-22-38-44-31(28)40-30(41-33(44)36-21-26-10-6-7-13-29(26)43-17-9-16-37-43)24-11-8-12-25(20-24)32(45)42-18-14-27(15-19-42)39-34(46)47-35(3,4)5/h6-13,16-17,20,22-23,27H,14-15,18-19,21H2,1-5H3,(H,39,46)(H,36,40,41).
What are the key properties of tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate has a molecular weight of 635.77 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146189355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).