(5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one

C27H30FN7O2 — CID 142072235

About (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one

(5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 142072235) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 142072235
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1cc(Nc2ncnc3c2/C(=C/c2c(C)cc(C(=O)N4CCN(C)CC4)n2C)C(=O)N3C)ccc1F
• InChI: InChI=1S/C27H30FN7O2/c1-16-12-18(6-7-20(16)28)31-24-23-19(26(36)34(5)25(23)30-15-29-24)14-21-17(2)13-22(33(21)4)27(37)35-10-8-32(3)9-11-35/h6-7,12-15H,8-11H2,1-5H3,(H,29,30,31)/b19-14-
• InChIKey: KCCJCHHLJUTYKT-RGEXLXHISA-N
• XLogP: 3.22
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one (CID 142072235) is (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(Nc2ncnc3c2/C(=C/c2c(C)cc(C(=O)N4CCN(C)CC4)n2C)C(=O)N3C)ccc1F.

What is the InChIKey of (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is KCCJCHHLJUTYKT-RGEXLXHISA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-16-12-18(6-7-20(16)28)31-24-23-19(26(36)34(5)25(23)30-15-29-24)14-21-17(2)13-22(33(21)4)27(37)35-10-8-32(3)9-11-35/h6-7,12-15H,8-11H2,1-5H3,(H,29,30,31)/b19-14-.

What are the key properties of (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 503.58 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 142072235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).