2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

C20H27N5O — CID 92551701

About 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 92551701) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 92551701
• Molecular Formula: C20H27N5O
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.22
• IUPAC Name: 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
• SMILES: CNc1cc([C@@H]2CCCN(C(=O)C(C)(C)C)C2)nc(-c2cccnc2)n1
• InChI: InChI=1S/C20H27N5O/c1-20(2,3)19(26)25-10-6-8-15(13-25)16-11-17(21-4)24-18(23-16)14-7-5-9-22-12-14/h5,7,9,11-12,15H,6,8,10,13H2,1-4H3,(H,21,23,24)/t15-/m1/s1
• InChIKey: JXQSPXRNOMJVEJ-OAHLLOKOSA-N
• XLogP: 3.33
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 92551701) is 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is CNc1cc([C@@H]2CCCN(C(=O)C(C)(C)C)C2)nc(-c2cccnc2)n1.

What is the InChIKey of 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The InChIKey is JXQSPXRNOMJVEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N5O/c1-20(2,3)19(26)25-10-6-8-15(13-25)16-11-17(21-4)24-18(23-16)14-7-5-9-22-12-14/h5,7,9,11-12,15H,6,8,10,13H2,1-4H3,(H,21,23,24)/t15-/m1/s1.

What are the key properties of 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?

2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).