3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid

C29H24FN9O2 — CID 146307108

IUPAC3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid
SMILESN#Cc1cccc(-c2nc(N)c3nc(Cc4c(F)cccc4CNC4CC(C(=O)O)C4)nn3c2-c2ccncn2)c1
InChIInChI=1S/C29H24FN9O2/c30-22-6-2-5-18(14-34-20-10-19(11-20)29(40)41)21(22)12-24-36-28-27(32)37-25(17-4-1-3-16(9-17)13-31)26(39(28)38-24)23-7-8-33-15-35-23/h1-9,15,19-20,34H,10-12,14H2,(H2,32,37)(H,40,41)
InChIKeyRWELUYUYXKRABW-UHFFFAOYSA-N
MW549.57 g/mol
LogP3.38
Rot. Bonds8

About 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid

3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 146307108) has the molecular formula C29H24FN9O2 and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID146307108
Molecular FormulaC29H24FN9O2
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC Name3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid
SMILESN#Cc1cccc(-c2nc(N)c3nc(Cc4c(F)cccc4CNC4CC(C(=O)O)C4)nn3c2-c2ccncn2)c1
InChIInChI=1S/C29H24FN9O2/c30-22-6-2-5-18(14-34-20-10-19(11-20)29(40)41)21(22)12-24-36-28-27(32)37-25(17-4-1-3-16(9-17)13-31)26(39(28)38-24)23-7-8-33-15-35-23/h1-9,15,19-20,34H,10-12,14H2,(H2,32,37)(H,40,41)
InChIKeyRWELUYUYXKRABW-UHFFFAOYSA-N
XLogP3.38
TPSA168.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid (CID 146307108) is 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid is N#Cc1cccc(-c2nc(N)c3nc(Cc4c(F)cccc4CNC4CC(C(=O)O)C4)nn3c2-c2ccncn2)c1.
What is the InChIKey of 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is RWELUYUYXKRABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN9O2/c30-22-6-2-5-18(14-34-20-10-19(11-20)29(40)41)21(22)12-24-36-28-27(32)37-25(17-4-1-3-16(9-17)13-31)26(39(28)38-24)23-7-8-33-15-35-23/h1-9,15,19-20,34H,10-12,14H2,(H2,32,37)(H,40,41).
What are the key properties of 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid?
3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146307108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).