tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

C33H33N5O3 — CID 66823461

IUPACtert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
SMILESCC1(O)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4nc(-c5ccccc5)nn4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C33H33N5O3/c1-31(2,3)41-30(39)36-33(20-32(4,40)21-33)25-17-15-23(16-18-25)27-26(22-11-7-5-8-12-22)19-38-29(34-27)35-28(37-38)24-13-9-6-10-14-24/h5-19,40H,20-21H2,1-4H3,(H,36,39)
InChIKeyFPLUMEPCLDBCAQ-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.39
Rot. Bonds5

About tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (PubChem CID 66823461) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
PubChem CID66823461
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
SMILESCC1(O)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4nc(-c5ccccc5)nn4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C33H33N5O3/c1-31(2,3)41-30(39)36-33(20-32(4,40)21-33)25-17-15-23(16-18-25)27-26(22-11-7-5-8-12-22)19-38-29(34-27)35-28(37-38)24-13-9-6-10-14-24/h5-19,40H,20-21H2,1-4H3,(H,36,39)
InChIKeyFPLUMEPCLDBCAQ-UHFFFAOYSA-N
XLogP6.39
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (CID 66823461) is tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is CC1(O)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4nc(-c5ccccc5)nn4cc3-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The InChIKey is FPLUMEPCLDBCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-31(2,3)41-30(39)36-33(20-32(4,40)21-33)25-17-15-23(16-18-25)27-26(22-11-7-5-8-12-22)19-38-29(34-27)35-28(37-38)24-13-9-6-10-14-24/h5-19,40H,20-21H2,1-4H3,(H,36,39).
What are the key properties of tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 66823461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).