methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile

C31H42N8O3 — CID 158463371

About methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile

methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile (PubChem CID 158463371) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile.

Molecular Properties

• Compound Name: methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
• PubChem CID: 158463371
• Molecular Formula: C31H42N8O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.34
• IUPAC Name: methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
• SMILES: C.Cc1cc(-c2nc(C#N)nc3c2ncn3CC2CCOC2)cnc1OCCC1CCN(C(=O)[C@@H]2CCCN2C)CC1
• InChI: InChI=1S/C30H38N8O3.CH4/c1-20-14-23(26-27-28(35-25(15-31)34-26)38(19-33-27)17-22-7-12-40-18-22)16-32-29(20)41-13-8-21-5-10-37(11-6-21)30(39)24-4-3-9-36(24)2;/h14,16,19,21-22,24H,3-13,17-18H2,1-2H3;1H4/t22?,24-;/m0./s1
• InChIKey: HFLLFHMLVFHIEB-HOUSFYCTSA-N
• XLogP: 3.84
• TPSA: 122.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?

The IUPAC name of methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile (CID 158463371) is methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile.

What is the SMILES notation for methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?

The canonical SMILES for methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile is C.Cc1cc(-c2nc(C#N)nc3c2ncn3CC2CCOC2)cnc1OCCC1CCN(C(=O)[C@@H]2CCCN2C)CC1.

What is the InChIKey of methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?

The InChIKey is HFLLFHMLVFHIEB-HOUSFYCTSA-N. The full InChI is InChI=1S/C30H38N8O3.CH4/c1-20-14-23(26-27-28(35-25(15-31)34-26)38(19-33-27)17-22-7-12-40-18-22)16-32-29(20)41-13-8-21-5-10-37(11-6-21)30(39)24-4-3-9-36(24)2;/h14,16,19,21-22,24H,3-13,17-18H2,1-2H3;1H4/t22?,24-;/m0./s1.

What are the key properties of methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile?

methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile has a molecular weight of 574.73 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile is sourced from PubChem (CID 158463371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).