methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate

C24H31ClFN5O3 — CID 91354106

About methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate

methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate (PubChem CID 91354106) has the molecular formula C24H31ClFN5O3 and a molecular weight of 492.00 g/mol. Its IUPAC name is methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
• PubChem CID: 91354106
• Molecular Formula: C24H31ClFN5O3
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.21
• IUPAC Name: methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
• SMILES: COC(=O)C=CN1C(C)(C)CC(Nc2nc(Nc3ccc(OC)c(Cl)c3)ncc2F)CC1(C)C
• InChI: InChI=1S/C24H31ClFN5O3/c1-23(2)12-16(13-24(3,4)31(23)10-9-20(32)34-6)28-21-18(26)14-27-22(30-21)29-15-7-8-19(33-5)17(25)11-15/h7-11,14,16H,12-13H2,1-6H3,(H2,27,28,29,30)
• InChIKey: AOXOEVOIZKDQGE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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 methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate (CID 91354106) is methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate is COC(=O)C=CN1C(C)(C)CC(Nc2nc(Nc3ccc(OC)c(Cl)c3)ncc2F)CC1(C)C.

What is the InChIKey of methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

The InChIKey is AOXOEVOIZKDQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN5O3/c1-23(2)12-16(13-24(3,4)31(23)10-9-20(32)34-6)28-21-18(26)14-27-22(30-21)29-15-7-8-19(33-5)17(25)11-15/h7-11,14,16H,12-13H2,1-6H3,(H2,27,28,29,30).

What are the key properties of methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?

methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate has a molecular weight of 492.00 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate is sourced from PubChem (CID 91354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).