tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate

C23H38N6O3 — CID 95103021

About tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 95103021) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 95103021
• Molecular Formula: C23H38N6O3
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.30
• IUPAC Name: tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)ncn1
• InChI: InChI=1S/C23H38N6O3/c1-5-24-19-15-20(26-17-25-19)29-10-6-7-18(16-29)8-9-21(30)27-11-13-28(14-12-27)22(31)32-23(2,3)4/h15,17-18H,5-14,16H2,1-4H3,(H,24,25,26)/t18-/m0/s1
• InChIKey: MROWZBZKVIBWFA-SFHVURJKSA-N
• XLogP: 2.98
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate (CID 95103021) is tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate is CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)ncn1.

What is the InChIKey of tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is MROWZBZKVIBWFA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H38N6O3/c1-5-24-19-15-20(26-17-25-19)29-10-6-7-18(16-29)8-9-21(30)27-11-13-28(14-12-27)22(31)32-23(2,3)4/h15,17-18H,5-14,16H2,1-4H3,(H,24,25,26)/t18-/m0/s1.

What are the key properties of tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 446.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 95103021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).