1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one

C27H32ClFN6O2 — CID 156843251

About 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one

1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843251) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843251
• Molecular Formula: C27H32ClFN6O2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(Cl)ccc2F)C3)C(=C)C1
• InChI: InChI=1S/C27H32ClFN6O2/c1-4-25(36)34-10-11-35(18(2)13-34)26-22-15-33(14-19-12-20(28)7-8-23(19)29)16-24(22)30-27(31-26)37-17-21-6-5-9-32(21)3/h4,7-8,12,21H,1-2,5-6,9-11,13-17H2,3H3/t21-/m0/s1
• InChIKey: GIEWPQJXRZECJK-NRFANRHFSA-N
• XLogP: 3.61
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one (CID 156843251) is 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(Cl)ccc2F)C3)C(=C)C1.

What is the InChIKey of 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GIEWPQJXRZECJK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-4-25(36)34-10-11-35(18(2)13-34)26-22-15-33(14-19-12-20(28)7-8-23(19)29)16-24(22)30-27(31-26)37-17-21-6-5-9-32(21)3/h4,7-8,12,21H,1-2,5-6,9-11,13-17H2,3H3/t21-/m0/s1.

What are the key properties of 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one?

1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one has a molecular weight of 527.04 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).