2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C22H22F2N6 — CID 162684763

IUPAC2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCC(C)(N)c1ccc(C2CC2Cc2nc3c4cc(F)cc(F)c4nc(N)n3n2)cc1
InChIInChI=1S/C22H22F2N6/c1-22(2,26)13-5-3-11(4-6-13)15-7-12(15)8-18-27-20-16-9-14(23)10-17(24)19(16)28-21(25)30(20)29-18/h3-6,9-10,12,15H,7-8,26H2,1-2H3,(H2,25,28)
InChIKeyAXQZSQIBDVIZMG-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.68
Rot. Bonds4

About 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 162684763) has the molecular formula C22H22F2N6 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID162684763
Molecular FormulaC22H22F2N6
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCC(C)(N)c1ccc(C2CC2Cc2nc3c4cc(F)cc(F)c4nc(N)n3n2)cc1
InChIInChI=1S/C22H22F2N6/c1-22(2,26)13-5-3-11(4-6-13)15-7-12(15)8-18-27-20-16-9-14(23)10-17(24)19(16)28-21(25)30(20)29-18/h3-6,9-10,12,15H,7-8,26H2,1-2H3,(H2,25,28)
InChIKeyAXQZSQIBDVIZMG-UHFFFAOYSA-N
XLogP3.68
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 162684763) is 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CC(C)(N)c1ccc(C2CC2Cc2nc3c4cc(F)cc(F)c4nc(N)n3n2)cc1.
What is the InChIKey of 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is AXQZSQIBDVIZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6/c1-22(2,26)13-5-3-11(4-6-13)15-7-12(15)8-18-27-20-16-9-14(23)10-17(24)19(16)28-21(25)30(20)29-18/h3-6,9-10,12,15H,7-8,26H2,1-2H3,(H2,25,28).
What are the key properties of 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 408.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-aminopropan-2-yl)phenyl]cyclopropyl]methyl]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 162684763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).