N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide

C25H24N6O — CID 46927544

IUPACN-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESNC1(c2ccc(-c3nc4nc(NC(=O)C5CC5)nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C25H24N6O/c26-25(13-4-14-25)19-11-9-17(10-12-19)21-20(16-5-2-1-3-6-16)15-31-24(27-21)29-23(30-31)28-22(32)18-7-8-18/h1-3,5-6,9-12,15,18H,4,7-8,13-14,26H2,(H,28,30,32)
InChIKeyBBLWDZXNSHZDSK-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.14
Rot. Bonds5

About N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide

N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 46927544) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID46927544
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC NameN-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESNC1(c2ccc(-c3nc4nc(NC(=O)C5CC5)nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C25H24N6O/c26-25(13-4-14-25)19-11-9-17(10-12-19)21-20(16-5-2-1-3-6-16)15-31-24(27-21)29-23(30-31)28-22(32)18-7-8-18/h1-3,5-6,9-12,15,18H,4,7-8,13-14,26H2,(H,28,30,32)
InChIKeyBBLWDZXNSHZDSK-UHFFFAOYSA-N
XLogP4.14
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (CID 46927544) is N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is NC1(c2ccc(-c3nc4nc(NC(=O)C5CC5)nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is BBLWDZXNSHZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c26-25(13-4-14-25)19-11-9-17(10-12-19)21-20(16-5-2-1-3-6-16)15-31-24(27-21)29-23(30-31)28-22(32)18-7-8-18/h1-3,5-6,9-12,15,18H,4,7-8,13-14,26H2,(H,28,30,32).
What are the key properties of N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46927544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).