4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile

C21H22N8O — CID 146202281

IUPAC4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCc1nc(NCc2cnn(Cc3ccc(C#N)cc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H22N8O/c1-13-18-19(28(3)14(2)20(30)26-18)27-21(25-13)23-9-17-10-24-29(12-17)11-16-6-4-15(8-22)5-7-16/h4-7,10,12,14H,9,11H2,1-3H3,(H,26,30)(H,23,25,27)/t14-/m0/s1
InChIKeyDWSMOKSLXDTYOH-AWEZNQCLSA-N
MW402.46 g/mol
LogP2.29
Rot. Bonds5

About 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile

4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146202281) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146202281
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCc1nc(NCc2cnn(Cc3ccc(C#N)cc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H22N8O/c1-13-18-19(28(3)14(2)20(30)26-18)27-21(25-13)23-9-17-10-24-29(12-17)11-16-6-4-15(8-22)5-7-16/h4-7,10,12,14H,9,11H2,1-3H3,(H,26,30)(H,23,25,27)/t14-/m0/s1
InChIKeyDWSMOKSLXDTYOH-AWEZNQCLSA-N
XLogP2.29
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile (CID 146202281) is 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile is Cc1nc(NCc2cnn(Cc3ccc(C#N)cc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is DWSMOKSLXDTYOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13-18-19(28(3)14(2)20(30)26-18)27-21(25-13)23-9-17-10-24-29(12-17)11-16-6-4-15(8-22)5-7-16/h4-7,10,12,14H,9,11H2,1-3H3,(H,26,30)(H,23,25,27)/t14-/m0/s1.
What are the key properties of 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile?
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146202281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).