1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C23H25ClFN5O2 — CID 156843471

About 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156843471) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 156843471
• Molecular Formula: C23H25ClFN5O2
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.17
• IUPAC Name: 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C2CCc4cccc(Cl)c42)C3)CC1
• InChI: InChI=1S/C23H25ClFN5O2/c1-14(25)22(31)29-10-8-28(9-11-29)21-16-12-30(13-18(16)26-23(27-21)32-2)19-7-6-15-4-3-5-17(24)20(15)19/h3-5,19H,1,6-13H2,2H3
• InChIKey: PUEKJDYERSYYDZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 156843471) is 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C2CCc4cccc(Cl)c42)C3)CC1.

What is the InChIKey of 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is PUEKJDYERSYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-14(25)22(31)29-10-8-28(9-11-29)21-16-12-30(13-18(16)26-23(27-21)32-2)19-7-6-15-4-3-5-17(24)20(15)19/h3-5,19H,1,6-13H2,2H3.

What are the key properties of 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 457.94 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156843471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).