1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione

C48H58FN11O5 — CID 166821094

About 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione

1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione (PubChem CID 166821094) has the molecular formula C48H58FN11O5 and a molecular weight of 888.06 g/mol. Its IUPAC name is 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 166821094
• Molecular Formula: C48H58FN11O5
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.46
• IUPAC Name: 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione
• SMILES: CC1CC(N2CCC(CNCCNc3ccc(-c4cc5c(-c6cc(CO)c([C@@H](C)CCC(=O)c7nc(C(C)(C)C)no7)cc6F)ncnc5[nH]4)nc3)CC2)=CC=C1N1CCC(=O)NC1=O
• InChI: InChI=1S/C48H58FN11O5/c1-28(6-11-41(62)45-57-46(58-65-45)48(3,4)5)34-22-37(49)35(21-31(34)26-61)43-36-23-39(55-44(36)54-27-53-43)38-9-7-32(25-52-38)51-16-15-50-24-30-12-17-59(18-13-30)33-8-10-40(29(2)20-33)60-19-14-42(63)56-47(60)64/h7-10,21-23,25,27-30,50-51,61H,6,11-20,24,26H2,1-5H3,(H,53,54,55)(H,56,63,64)/t28-,29?/m0/s1
• InChIKey: CSLZGDYHTUFJON-XLTVJXRZSA-N
• XLogP: 7.23
• TPSA: 207.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione (CID 166821094) is 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione is CC1CC(N2CCC(CNCCNc3ccc(-c4cc5c(-c6cc(CO)c([C@@H](C)CCC(=O)c7nc(C(C)(C)C)no7)cc6F)ncnc5[nH]4)nc3)CC2)=CC=C1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione?

The InChIKey is CSLZGDYHTUFJON-XLTVJXRZSA-N. The full InChI is InChI=1S/C48H58FN11O5/c1-28(6-11-41(62)45-57-46(58-65-45)48(3,4)5)34-22-37(49)35(21-31(34)26-61)43-36-23-39(55-44(36)54-27-53-43)38-9-7-32(25-52-38)51-16-15-50-24-30-12-17-59(18-13-30)33-8-10-40(29(2)20-33)60-19-14-42(63)56-47(60)64/h7-10,21-23,25,27-30,50-51,61H,6,11-20,24,26H2,1-5H3,(H,53,54,55)(H,56,63,64)/t28-,29?/m0/s1.

What are the key properties of 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione?

1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione has a molecular weight of 888.06 g/mol, XLogP of 7.23, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[[6-[4-[4-[(2S)-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-oxopentan-2-yl]-2-fluoro-5-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]amino]ethylamino]methyl]piperidin-1-yl]-6-methylcyclohexa-1,3-dien-1-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166821094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).