4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile

C24H30FN7O — CID 118159118

IUPAC4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4ccc(C#N)cc4F)CC3)c(NC(C)C)nc2C1
InChIInChI=1S/C24H30FN7O/c1-16(2)27-23-24(29-21-6-7-32(17(3)33)15-22(21)28-23)31-10-8-30(9-11-31)14-19-5-4-18(13-26)12-20(19)25/h4-5,12,16H,6-11,14-15H2,1-3H3,(H,27,28)
InChIKeyJGQSUMBLQLYGMA-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.53
Rot. Bonds5

About 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile

4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 118159118) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID118159118
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4ccc(C#N)cc4F)CC3)c(NC(C)C)nc2C1
InChIInChI=1S/C24H30FN7O/c1-16(2)27-23-24(29-21-6-7-32(17(3)33)15-22(21)28-23)31-10-8-30(9-11-31)14-19-5-4-18(13-26)12-20(19)25/h4-5,12,16H,6-11,14-15H2,1-3H3,(H,27,28)
InChIKeyJGQSUMBLQLYGMA-UHFFFAOYSA-N
XLogP2.53
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile (CID 118159118) is 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile is CC(=O)N1CCc2nc(N3CCN(Cc4ccc(C#N)cc4F)CC3)c(NC(C)C)nc2C1.
What is the InChIKey of 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is JGQSUMBLQLYGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-16(2)27-23-24(29-21-6-7-32(17(3)33)15-22(21)28-23)31-10-8-30(9-11-31)14-19-5-4-18(13-26)12-20(19)25/h4-5,12,16H,6-11,14-15H2,1-3H3,(H,27,28).
What are the key properties of 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 451.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 118159118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).