4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane

C23H29N9O — CID 167533802

About 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane

4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane (PubChem CID 167533802) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane.

Molecular Properties

• Compound Name: 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane
• PubChem CID: 167533802
• Molecular Formula: C23H29N9O
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.25
• IUPAC Name: 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane
• SMILES: C.Cc1nc(NCc2cnn(Cc3ccnc(C#N)c3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C22H25N9O.CH4/c1-13(2)19-21(32)28-18-14(3)27-22(29-20(18)30(19)4)25-9-16-10-26-31(12-16)11-15-5-6-24-17(7-15)8-23;/h5-7,10,12-13,19H,9,11H2,1-4H3,(H,28,32)(H,25,27,29);1H4/t19-;/m0./s1
• InChIKey: AHVUTNNODASTCF-FYZYNONXSA-N
• XLogP: 2.96
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane?

The IUPAC name of 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane (CID 167533802) is 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane.

What is the SMILES notation for 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane?

The canonical SMILES for 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane is C.Cc1nc(NCc2cnn(Cc3ccnc(C#N)c3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.

What is the InChIKey of 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane?

The InChIKey is AHVUTNNODASTCF-FYZYNONXSA-N. The full InChI is InChI=1S/C22H25N9O.CH4/c1-13(2)19-21(32)28-18-14(3)27-22(29-20(18)30(19)4)25-9-16-10-26-31(12-16)11-15-5-6-24-17(7-15)8-23;/h5-7,10,12-13,19H,9,11H2,1-4H3,(H,28,32)(H,25,27,29);1H4/t19-;/m0./s1.

What are the key properties of 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane?

4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane has a molecular weight of 447.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane is sourced from PubChem (CID 167533802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).