4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide

C41H49FN8O5 — CID 163279218

About 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide

4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide (PubChem CID 163279218) has the molecular formula C41H49FN8O5 and a molecular weight of 752.89 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide
• PubChem CID: 163279218
• Molecular Formula: C41H49FN8O5
• Molecular Weight: 752.89 g/mol
• Exact Mass: 752.38
• IUPAC Name: 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C(C)(C)C)cc4F)c3CO)ncc2OC)ccc1N1CCN(C2CCOCC2)C[C@@H]1C
• InChI: InChI=1S/C41H49FN8O5/c1-7-36(52)46-33-21-27(9-11-34(33)50-17-16-49(23-25(50)2)28-13-18-55-19-14-28)45-39-35(54-6)22-44-37(47-39)29-12-15-43-38(31(29)24-51)48-40(53)30-10-8-26(20-32(30)42)41(3,4)5/h7-12,15,20-22,25,28,51H,1,13-14,16-19,23-24H2,2-6H3,(H,46,52)(H,43,48,53)(H,44,45,47)/t25-/m0/s1
• InChIKey: UNACYZMMNBBFFK-VWLOTQADSA-N
• XLogP: 6.29
• TPSA: 154.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.89
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide?

The IUPAC name of 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide (CID 163279218) is 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C(C)(C)C)cc4F)c3CO)ncc2OC)ccc1N1CCN(C2CCOCC2)C[C@@H]1C.

What is the InChIKey of 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide?

The InChIKey is UNACYZMMNBBFFK-VWLOTQADSA-N. The full InChI is InChI=1S/C41H49FN8O5/c1-7-36(52)46-33-21-27(9-11-34(33)50-17-16-49(23-25(50)2)28-13-18-55-19-14-28)45-39-35(54-6)22-44-37(47-39)29-12-15-43-38(31(29)24-51)48-40(53)30-10-8-26(20-32(30)42)41(3,4)5/h7-12,15,20-22,25,28,51H,1,13-14,16-19,23-24H2,2-6H3,(H,46,52)(H,43,48,53)(H,44,45,47)/t25-/m0/s1.

What are the key properties of 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide?

4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide has a molecular weight of 752.89 g/mol, XLogP of 6.29, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-fluoro-N-[3-(hydroxymethyl)-4-[5-methoxy-4-[4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 163279218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).