3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile

C22H27N7O2 — CID 175987430

About 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile

3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile (PubChem CID 175987430) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile
• PubChem CID: 175987430
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile
• SMILES: Cc1nc(NC2CC(COc3cccnc3C#N)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C22H27N7O2/c1-12(2)19-21(30)27-18-13(3)25-22(28-20(18)29(19)4)26-15-8-14(9-15)11-31-17-6-5-7-24-16(17)10-23/h5-7,12,14-15,19H,8-9,11H2,1-4H3,(H,27,30)(H,25,26,28)/t14?,15?,19-/m0/s1
• InChIKey: IDYWGZILCGJKIS-ZOJXTTQQSA-N
• XLogP: 2.73
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile?

The IUPAC name of 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile (CID 175987430) is 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile.

What is the SMILES notation for 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile?

The canonical SMILES for 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile is Cc1nc(NC2CC(COc3cccnc3C#N)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.

What is the InChIKey of 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile?

The InChIKey is IDYWGZILCGJKIS-ZOJXTTQQSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-12(2)19-21(30)27-18-13(3)25-22(28-20(18)29(19)4)26-15-8-14(9-15)11-31-17-6-5-7-24-16(17)10-23/h5-7,12,14-15,19H,8-9,11H2,1-4H3,(H,27,30)(H,25,26,28)/t14?,15?,19-/m0/s1.

What are the key properties of 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile?

3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 175987430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).