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

C23H30N6O2 — CID 92548954

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

1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 92548954) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 92548954
• Molecular Formula: C23H30N6O2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CNc1cc([C@H]2CCCN(C(=O)C3CCN(C(C)=O)CC3)C2)nc(-c2cccnc2)n1
• InChI: InChI=1S/C23H30N6O2/c1-16(30)28-11-7-17(8-12-28)23(31)29-10-4-6-19(15-29)20-13-21(24-2)27-22(26-20)18-5-3-9-25-14-18/h3,5,9,13-14,17,19H,4,6-8,10-12,15H2,1-2H3,(H,24,26,27)/t19-/m0/s1
• InChIKey: IYGHWAHRNIFQIM-IBGZPJMESA-N
• XLogP: 2.54
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 92548954) is 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CNc1cc([C@H]2CCCN(C(=O)C3CCN(C(C)=O)CC3)C2)nc(-c2cccnc2)n1.

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

The InChIKey is IYGHWAHRNIFQIM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16(30)28-11-7-17(8-12-28)23(31)29-10-4-6-19(15-29)20-13-21(24-2)27-22(26-20)18-5-3-9-25-14-18/h3,5,9,13-14,17,19H,4,6-8,10-12,15H2,1-2H3,(H,24,26,27)/t19-/m0/s1.

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

1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92548954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).