3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile

C24H27N7O — CID 153444698

About 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile

3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 153444698) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
• PubChem CID: 153444698
• Molecular Formula: C24H27N7O
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.23
• IUPAC Name: 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
• SMILES: Cc1nc(NCc2cnn(Cc3cccc(C#N)c3)c2)cc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C24H27N7O/c1-15(2)23-24(32)29-22-16(3)28-21(9-20(22)30(23)4)26-11-19-12-27-31(14-19)13-18-7-5-6-17(8-18)10-25/h5-9,12,14-15,23H,11,13H2,1-4H3,(H,26,28)(H,29,32)/t23-/m0/s1
• InChIKey: SRYCXMSSCFKZFN-QHCPKHFHSA-N
• XLogP: 3.53
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile (CID 153444698) is 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile is Cc1nc(NCc2cnn(Cc3cccc(C#N)c3)c2)cc2c1NC(=O)[C@H](C(C)C)N2C.

What is the InChIKey of 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?

The InChIKey is SRYCXMSSCFKZFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N7O/c1-15(2)23-24(32)29-22-16(3)28-21(9-20(22)30(23)4)26-11-19-12-27-31(14-19)13-18-7-5-6-17(8-18)10-25/h5-9,12,14-15,23H,11,13H2,1-4H3,(H,26,28)(H,29,32)/t23-/m0/s1.

What are the key properties of 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?

3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 429.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[(2S)-1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 153444698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).