(1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide

C34H44FN7O2 — CID 89472516

About (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide

(1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide (PubChem CID 89472516) has the molecular formula C34H44FN7O2 and a molecular weight of 601.77 g/mol. Its IUPAC name is (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide
• PubChem CID: 89472516
• Molecular Formula: C34H44FN7O2
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.35
• IUPAC Name: (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide
• SMILES: COc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H](Nc3nc(Nc4ccc(N5CCN(C)CC5)c(C)c4)ncc3F)[C@@H](C)C=C[C@H]2C)cc1
• InChI: InChI=1S/C34H44FN7O2/c1-21-7-8-22(2)31(30(21)33(43)37-24(4)25-9-12-27(44-6)13-10-25)39-32-28(35)20-36-34(40-32)38-26-11-14-29(23(3)19-26)42-17-15-41(5)16-18-42/h7-14,19-22,24,30-31H,15-18H2,1-6H3,(H,37,43)(H2,36,38,39,40)/t21-,22+,24-,30-,31+/m1/s1
• InChIKey: ZFUPCHYUMXVHRT-NCNKDLMASA-N
• XLogP: 5.54
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide?

The IUPAC name of (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide (CID 89472516) is (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide.

What is the SMILES notation for (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide?

The canonical SMILES for (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H](Nc3nc(Nc4ccc(N5CCN(C)CC5)c(C)c4)ncc3F)[C@@H](C)C=C[C@H]2C)cc1.

What is the InChIKey of (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide?

The InChIKey is ZFUPCHYUMXVHRT-NCNKDLMASA-N. The full InChI is InChI=1S/C34H44FN7O2/c1-21-7-8-22(2)31(30(21)33(43)37-24(4)25-9-12-27(44-6)13-10-25)39-32-28(35)20-36-34(40-32)38-26-11-14-29(23(3)19-26)42-17-15-41(5)16-18-42/h7-14,19-22,24,30-31H,15-18H2,1-6H3,(H,37,43)(H2,36,38,39,40)/t21-,22+,24-,30-,31+/m1/s1.

What are the key properties of (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide?

(1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S)-6-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,5-dimethylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 89472516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).