3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide

C22H36N6O — CID 129430457

About 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide (PubChem CID 129430457) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
• PubChem CID: 129430457
• Molecular Formula: C22H36N6O
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.30
• IUPAC Name: 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
• SMILES: CCN1CCC[C@H]1CNC(=O)CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1
• InChI: InChI=1S/C22H36N6O/c1-2-27-11-4-6-19(27)14-23-22(29)10-7-17-5-3-12-28(15-17)21-13-20(24-16-25-21)26-18-8-9-18/h13,16-19H,2-12,14-15H2,1H3,(H,23,29)(H,24,25,26)/t17-,19+/m1/s1
• InChIKey: WAKNLWWSCDEJDY-MJGOQNOKSA-N
• XLogP: 2.65
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide?

The IUPAC name of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide (CID 129430457) is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide?

The canonical SMILES for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide is CCN1CCC[C@H]1CNC(=O)CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1.

What is the InChIKey of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide?

The InChIKey is WAKNLWWSCDEJDY-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H36N6O/c1-2-27-11-4-6-19(27)14-23-22(29)10-7-17-5-3-12-28(15-17)21-13-20(24-16-25-21)26-18-8-9-18/h13,16-19H,2-12,14-15H2,1H3,(H,23,29)(H,24,25,26)/t17-,19+/m1/s1.

What are the key properties of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide?

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide has a molecular weight of 400.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 129430457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).