[[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]pyrimidin-6-yl]-methoxymethylidene]azanium

C28H36FN6O3S+ — CID 91283522

About [[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]pyrimidin-6-yl]-methoxymethylidene]azanium

[[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]pyrimidin-6-yl]-methoxymethylidene]azanium (PubChem CID 91283522) has the molecular formula C28H36FN6O3S+ and a molecular weight of 555.70 g/mol. Its IUPAC name is [[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]pyrimidin-6-yl]-methoxymethylidene]azanium.

Molecular Properties

• Compound Name: [[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]pyrimidin-6-yl]-methoxymethylidene]azanium
• PubChem CID: 91283522
• Molecular Formula: C28H36FN6O3S+
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.25
• IUPAC Name: [[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]pyrimidin-6-yl]-methoxymethylidene]azanium
• SMILES: COC(=[NH2+])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)/p+1
• InChIKey: VNOANJXTDNXCJS-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 107.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [[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]pyrimidin-6-yl]-methoxymethylidene]azanium?

The IUPAC name of [[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]pyrimidin-6-yl]-methoxymethylidene]azanium (CID 91283522) is [[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]pyrimidin-6-yl]-methoxymethylidene]azanium.

What is the SMILES notation for [[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]pyrimidin-6-yl]-methoxymethylidene]azanium?

The canonical SMILES for [[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]pyrimidin-6-yl]-methoxymethylidene]azanium is COC(=[NH2+])c1sc2ncnc(NC3CC=C(F)C(C)CC3OC3CCN(C(=O)c4cccn4C)CC3)c2c1C.

What is the InChIKey of [[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]pyrimidin-6-yl]-methoxymethylidene]azanium?

The InChIKey is VNOANJXTDNXCJS-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of [[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]pyrimidin-6-yl]-methoxymethylidene]azanium?

[[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]pyrimidin-6-yl]-methoxymethylidene]azanium has a molecular weight of 555.70 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[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]pyrimidin-6-yl]-methoxymethylidene]azanium is sourced from PubChem (CID 91283522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).