tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate

C28H31N5O2 — CID 66665427

IUPACtert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
SMILESCc1nc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCCC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C28H31N5O2/c1-19-29-25-30-24(23(18-33(25)32-19)20-10-6-5-7-11-20)21-12-14-22(15-13-21)28(16-8-9-17-28)31-26(34)35-27(2,3)4/h5-7,10-15,18H,8-9,16-17H2,1-4H3,(H,31,34)
InChIKeyJVNMJMRJQWHKMT-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate

tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate (PubChem CID 66665427) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
PubChem CID66665427
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Nametert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
SMILESCc1nc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCCC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C28H31N5O2/c1-19-29-25-30-24(23(18-33(25)32-19)20-10-6-5-7-11-20)21-12-14-22(15-13-21)28(16-8-9-17-28)31-26(34)35-27(2,3)4/h5-7,10-15,18H,8-9,16-17H2,1-4H3,(H,31,34)
InChIKeyJVNMJMRJQWHKMT-UHFFFAOYSA-N
XLogP6.06
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate (CID 66665427) is tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate is Cc1nc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCCC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate?
The InChIKey is JVNMJMRJQWHKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19-29-25-30-24(23(18-33(25)32-19)20-10-6-5-7-11-20)21-12-14-22(15-13-21)28(16-8-9-17-28)31-26(34)35-27(2,3)4/h5-7,10-15,18H,8-9,16-17H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate?
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate is sourced from PubChem (CID 66665427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).