1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one

C27H29FN6O3 — CID 162374101

About 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one

1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one (PubChem CID 162374101) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one
• PubChem CID: 162374101
• Molecular Formula: C27H29FN6O3
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C)c3c2C(C)N(c2c(O)cccc2F)C3)CC1
• InChI: InChI=1S/C27H29FN6O3/c1-5-22(36)31-11-13-32(14-12-31)26-23-18(4)33(25-19(28)7-6-8-21(25)35)15-20(23)34(27(37)30-26)24-16(2)9-10-29-17(24)3/h5-10,18,35H,1,11-15H2,2-4H3
• InChIKey: MAJHWNHJNHSLMU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one (CID 162374101) is 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one?

The canonical SMILES for 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C)c3c2C(C)N(c2c(O)cccc2F)C3)CC1.

What is the InChIKey of 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one?

The InChIKey is MAJHWNHJNHSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-5-22(36)31-11-13-32(14-12-31)26-23-18(4)33(25-19(28)7-6-8-21(25)35)15-20(23)34(27(37)30-26)24-16(2)9-10-29-17(24)3/h5-10,18,35H,1,11-15H2,2-4H3.

What are the key properties of 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one?

1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one has a molecular weight of 504.57 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethyl-3-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-5-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 162374101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).