1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone

C22H29N5O2 — CID 92610461

About 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone

1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone (PubChem CID 92610461) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone
• PubChem CID: 92610461
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone
• SMILES: CNc1cc([C@H]2CCCN(C(=O)C[C@@H]3CCCCO3)C2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C22H29N5O2/c1-23-20-14-19(25-22(26-20)16-7-9-24-10-8-16)17-5-4-11-27(15-17)21(28)13-18-6-2-3-12-29-18/h7-10,14,17-18H,2-6,11-13,15H2,1H3,(H,23,25,26)/t17-,18-/m0/s1
• InChIKey: ZCPJGJUKHLBZSD-ROUUACIJSA-N
• XLogP: 3.25
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone (CID 92610461) is 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone is CNc1cc([C@H]2CCCN(C(=O)C[C@@H]3CCCCO3)C2)nc(-c2ccncc2)n1.

What is the InChIKey of 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone?

The InChIKey is ZCPJGJUKHLBZSD-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-23-20-14-19(25-22(26-20)16-7-9-24-10-8-16)17-5-4-11-27(15-17)21(28)13-18-6-2-3-12-29-18/h7-10,14,17-18H,2-6,11-13,15H2,1H3,(H,23,25,26)/t17-,18-/m0/s1.

What are the key properties of 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone?

1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone is sourced from PubChem (CID 92610461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).