3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C24H40N6O — CID 99761495

About 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 99761495) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 99761495
• Molecular Formula: C24H40N6O
• Molecular Weight: 428.63 g/mol
• Exact Mass: 428.33
• IUPAC Name: 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• SMILES: CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@@H](CN4CCCC4)C3)C2)ncn1
• InChI: InChI=1S/C24H40N6O/c1-2-25-22-15-23(27-19-26-22)29-13-5-7-20(17-29)9-10-24(31)30-14-6-8-21(18-30)16-28-11-3-4-12-28/h15,19-21H,2-14,16-18H2,1H3,(H,25,26,27)/t20-,21+/m1/s1
• InChIKey: IFKLEHNDHLMXJJ-RTWAWAEBSA-N
• XLogP: 3.24
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.63
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
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]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 99761495) is 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@@H](CN4CCCC4)C3)C2)ncn1.

What is the InChIKey of 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

The InChIKey is IFKLEHNDHLMXJJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H40N6O/c1-2-25-22-15-23(27-19-26-22)29-13-5-7-20(17-29)9-10-24(31)30-14-6-8-21(18-30)16-28-11-3-4-12-28/h15,19-21H,2-14,16-18H2,1H3,(H,25,26,27)/t20-,21+/m1/s1.

What are the key properties of 3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?

3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 428.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 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]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99761495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).