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

C32H35N5O2 — CID 158684149

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

1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone (PubChem CID 158684149) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone
• PubChem CID: 158684149
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone
• SMILES: Cc1ccc2c(CC(=O)[C@H]3CC3(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C32H35N5O2/c1-20-11-12-23-21(17-28(38)26-18-32(26,2)3)7-4-9-24(23)29(20)39-30-25(10-6-15-34-30)27-13-16-35-31(37-27)36-22-8-5-14-33-19-22/h4,6-7,9-13,15-16,22,26,33H,5,8,14,17-19H2,1-3H3,(H,35,36,37)/t22-,26+/m0/s1
• InChIKey: LERIYGPJZIYGSX-BKMJKUGQSA-N
• XLogP: 6.11
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone (CID 158684149) is 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone.

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

The canonical SMILES for 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone is Cc1ccc2c(CC(=O)[C@H]3CC3(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

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

The InChIKey is LERIYGPJZIYGSX-BKMJKUGQSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-20-11-12-23-21(17-28(38)26-18-32(26,2)3)7-4-9-24(23)29(20)39-30-25(10-6-15-34-30)27-13-16-35-31(37-27)36-22-8-5-14-33-19-22/h4,6-7,9-13,15-16,22,26,33H,5,8,14,17-19H2,1-3H3,(H,35,36,37)/t22-,26+/m0/s1.

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

1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone has a molecular weight of 521.67 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone is sourced from PubChem (CID 158684149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).