3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

C22H38N6O — CID 95103081

About 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (PubChem CID 95103081) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
• PubChem CID: 95103081
• Molecular Formula: C22H38N6O
• Molecular Weight: 402.59 g/mol
• Exact Mass: 402.31
• IUPAC Name: 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
• SMILES: CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1
• InChI: InChI=1S/C22H38N6O/c1-4-23-20-14-21(25-17-24-20)28-9-5-6-19(16-28)7-8-22(29)27-12-10-26(11-13-27)15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3,(H,23,24,25)/t19-/m0/s1
• InChIKey: IJODZFLEPYUGJY-IBGZPJMESA-N
• XLogP: 2.71
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (CID 95103081) is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(CC(C)C)CC3)C2)ncn1.

What is the InChIKey of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?

The InChIKey is IJODZFLEPYUGJY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38N6O/c1-4-23-20-14-21(25-17-24-20)28-9-5-6-19(16-28)7-8-22(29)27-12-10-26(11-13-27)15-18(2)3/h14,17-19H,4-13,15-16H2,1-3H3,(H,23,24,25)/t19-/m0/s1.

What are the key properties of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one has a molecular weight of 402.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95103081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).