1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one

C28H36N6O2 — CID 89307521

About 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one

1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one (PubChem CID 89307521) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one
• PubChem CID: 89307521
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one
• SMILES: C=Cc1ccnc(Nc2cc(N)c(N3CCN(C(=O)CCC4CCO4)[C@H](C4CC4)C3)nc2C2CC2)c1
• InChI: InChI=1S/C28H36N6O2/c1-2-18-9-11-30-25(15-18)31-23-16-22(29)28(32-27(23)20-5-6-20)33-12-13-34(24(17-33)19-3-4-19)26(35)8-7-21-10-14-36-21/h2,9,11,15-16,19-21,24H,1,3-8,10,12-14,17,29H2,(H,30,31)/t21?,24-/m0/s1
• InChIKey: MLDHXQJCKARYPJ-FHZUCYEKSA-N
• XLogP: 4.32
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one?

The IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one (CID 89307521) is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one.

What is the SMILES notation for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one?

The canonical SMILES for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one is C=Cc1ccnc(Nc2cc(N)c(N3CCN(C(=O)CCC4CCO4)[C@H](C4CC4)C3)nc2C2CC2)c1.

What is the InChIKey of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one?

The InChIKey is MLDHXQJCKARYPJ-FHZUCYEKSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-2-18-9-11-30-25(15-18)31-23-16-22(29)28(32-27(23)20-5-6-20)33-12-13-34(24(17-33)19-3-4-19)26(35)8-7-21-10-14-36-21/h2,9,11,15-16,19-21,24H,1,3-8,10,12-14,17,29H2,(H,30,31)/t21?,24-/m0/s1.

What are the key properties of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one?

1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one has a molecular weight of 488.64 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenyl-2-pyridinyl)amino]-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-(oxetan-2-yl)propan-1-one is sourced from PubChem (CID 89307521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).