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

C21H36N6O — CID 95103024

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

3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide (PubChem CID 95103024) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
• PubChem CID: 95103024
• Molecular Formula: C21H36N6O
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.30
• IUPAC Name: 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
• SMILES: CCNc1cc(N2CCC[C@H](CCC(=O)NC[C@@H]3CCCN3CC)C2)ncn1
• InChI: InChI=1S/C21H36N6O/c1-3-22-19-13-20(25-16-24-19)27-12-5-7-17(15-27)9-10-21(28)23-14-18-8-6-11-26(18)4-2/h13,16-18H,3-12,14-15H2,1-2H3,(H,23,28)(H,22,24,25)/t17-,18+/m1/s1
• InChIKey: PFZIMRSKCBKQAP-MSOLQXFVSA-N
• XLogP: 2.51
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide (CID 95103024) is 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

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

The canonical SMILES for 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide is CCNc1cc(N2CCC[C@H](CCC(=O)NC[C@@H]3CCCN3CC)C2)ncn1.

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

The InChIKey is PFZIMRSKCBKQAP-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H36N6O/c1-3-22-19-13-20(25-16-24-19)27-12-5-7-17(15-27)9-10-21(28)23-14-18-8-6-11-26(18)4-2/h13,16-18H,3-12,14-15H2,1-2H3,(H,23,28)(H,22,24,25)/t17-,18+/m1/s1.

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

3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide has a molecular weight of 388.56 g/mol, XLogP of 2.51, 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-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 95103024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).