2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile

C31H32N6O2 — CID 159937285

About 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile

2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile (PubChem CID 159937285) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile
• PubChem CID: 159937285
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile
• SMILES: Cc1ccc2c(CC(=O)C(C)(C)C#N)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C31H32N6O2/c1-20-11-12-23-21(17-27(38)31(2,3)19-32)7-4-9-24(23)28(20)39-29-25(10-6-15-34-29)26-13-16-35-30(37-26)36-22-8-5-14-33-18-22/h4,6-7,9-13,15-16,22,33H,5,8,14,17-18H2,1-3H3,(H,35,36,37)/t22-/m0/s1
• InChIKey: OAKKWMMGOKRMJD-QFIPXVFZSA-N
• XLogP: 5.62
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile?

The IUPAC name of 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile (CID 159937285) is 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile.

What is the SMILES notation for 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile?

The canonical SMILES for 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile is Cc1ccc2c(CC(=O)C(C)(C)C#N)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile?

The InChIKey is OAKKWMMGOKRMJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-20-11-12-23-21(17-27(38)31(2,3)19-32)7-4-9-24(23)28(20)39-29-25(10-6-15-34-29)26-13-16-35-30(37-26)36-22-8-5-14-33-18-22/h4,6-7,9-13,15-16,22,33H,5,8,14,17-18H2,1-3H3,(H,35,36,37)/t22-/m0/s1.

What are the key properties of 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile?

2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile has a molecular weight of 520.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile is sourced from PubChem (CID 159937285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).