4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H44F2N12O5 — CID 176734433

IUPAC4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)ncc1N1CCC[C@@](N)(c2ccccn2)C1
InChIInChI=1S/C45H44F2N12O5/c46-29-18-26(19-30(47)39(29)64-17-5-1-3-14-50-31-9-6-8-28-37(31)44(63)59(43(28)62)33-11-12-36(60)56-42(33)61)32-20-27(22-58-25-55-38-40(48)53-24-54-41(38)58)34(21-52-32)57-16-7-13-45(49,23-57)35-10-2-4-15-51-35/h2,4,6,8-10,15,18-21,24-25,33,50H,1,3,5,7,11-14,16-17,22-23,49H2,(H2,48,53,54)(H,56,60,61)/t33?,45-/m0/s1
InChIKeyLIGMFUAIKXOMQZ-JWERODGISA-N
MW870.92 g/mol
LogP4.71
Rot. Bonds14

About 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176734433) has the molecular formula C45H44F2N12O5 and a molecular weight of 870.92 g/mol. Its IUPAC name is 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176734433
Molecular FormulaC45H44F2N12O5
Molecular Weight870.92 g/mol
Exact Mass870.35
IUPAC Name4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)ncc1N1CCC[C@@](N)(c2ccccn2)C1
InChIInChI=1S/C45H44F2N12O5/c46-29-18-26(19-30(47)39(29)64-17-5-1-3-14-50-31-9-6-8-28-37(31)44(63)59(43(28)62)33-11-12-36(60)56-42(33)61)32-20-27(22-58-25-55-38-40(48)53-24-54-41(38)58)34(21-52-32)57-16-7-13-45(49,23-57)35-10-2-4-15-51-35/h2,4,6,8-10,15,18-21,24-25,33,50H,1,3,5,7,11-14,16-17,22-23,49H2,(H2,48,53,54)(H,56,60,61)/t33?,45-/m0/s1
InChIKeyLIGMFUAIKXOMQZ-JWERODGISA-N
XLogP4.71
TPSA229.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.92
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176734433) is 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)ncc1N1CCC[C@@](N)(c2ccccn2)C1.
What is the InChIKey of 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LIGMFUAIKXOMQZ-JWERODGISA-N. The full InChI is InChI=1S/C45H44F2N12O5/c46-29-18-26(19-30(47)39(29)64-17-5-1-3-14-50-31-9-6-8-28-37(31)44(63)59(43(28)62)33-11-12-36(60)56-42(33)61)32-20-27(22-58-25-55-38-40(48)53-24-54-41(38)58)34(21-52-32)57-16-7-13-45(49,23-57)35-10-2-4-15-51-35/h2,4,6,8-10,15,18-21,24-25,33,50H,1,3,5,7,11-14,16-17,22-23,49H2,(H2,48,53,54)(H,56,60,61)/t33?,45-/m0/s1.
What are the key properties of 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 870.92 g/mol, XLogP of 4.71, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176734433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).