methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate

C28H35FN6O3S — CID 91283523

About methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate

methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate (PubChem CID 91283523) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate.

Molecular Properties

• Compound Name: methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate
• PubChem CID: 91283523
• Molecular Formula: C28H35FN6O3S
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.25
• IUPAC Name: methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate
• SMILES: [H]/N=C(\OC)c1sc2ncnc(NC3CC=C(F)C(C)CC3OC3CCN(C(=O)c4cccn4C)CC3)c2c1C
• InChI: InChI=1S/C28H35FN6O3S/c1-16-14-22(38-18-9-12-35(13-10-18)28(36)21-6-5-11-34(21)3)20(8-7-19(16)29)33-26-23-17(2)24(25(30)37-4)39-27(23)32-15-31-26/h5-7,11,15-16,18,20,22,30H,8-10,12-14H2,1-4H3,(H,31,32,33)/b30-25-
• InChIKey: VNOANJXTDNXCJS-JVCXMKTPSA-N
• XLogP: 5.06
• TPSA: 105.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate?

The IUPAC name of methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate (CID 91283523) is methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate.

What is the SMILES notation for methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate?

The canonical SMILES for methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate is [H]/N=C(\OC)c1sc2ncnc(NC3CC=C(F)C(C)CC3OC3CCN(C(=O)c4cccn4C)CC3)c2c1C.

What is the InChIKey of methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate?

The InChIKey is VNOANJXTDNXCJS-JVCXMKTPSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-16-14-22(38-18-9-12-35(13-10-18)28(36)21-6-5-11-34(21)3)20(8-7-19(16)29)33-26-23-17(2)24(25(30)37-4)39-27(23)32-15-31-26/h5-7,11,15-16,18,20,22,30H,8-10,12-14H2,1-4H3,(H,31,32,33)/b30-25-.

What are the key properties of methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate?

methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate has a molecular weight of 554.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate is sourced from PubChem (CID 91283523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).