3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H56ClFN10O3 — CID 177212284

IUPAC3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCN5CCN(Cc6ccc(-c7cn(C8CCCCC8)c8nc(Nc9cc(F)cc(Cl)c9)ncc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C49H56ClFN10O3/c50-36-26-37(51)28-38(27-36)53-49-52-29-42-43(32-60(46(42)55-49)39-5-2-1-3-6-39)34-9-7-33(8-10-34)30-58-19-17-56(18-20-58)15-4-16-57-21-23-59(24-22-57)40-11-12-41-35(25-40)31-61(48(41)64)44-13-14-45(62)54-47(44)63/h7-12,25-29,32,39,44H,1-6,13-24,30-31H2,(H,52,53,55)(H,54,62,63)
InChIKeyHYHKTUHPJLPHFE-UHFFFAOYSA-N
MW887.51 g/mol
LogP7.23
Rot. Bonds12

About 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177212284) has the molecular formula C49H56ClFN10O3 and a molecular weight of 887.51 g/mol. Its IUPAC name is 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177212284
Molecular FormulaC49H56ClFN10O3
Molecular Weight887.51 g/mol
Exact Mass886.42
IUPAC Name3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCN5CCN(Cc6ccc(-c7cn(C8CCCCC8)c8nc(Nc9cc(F)cc(Cl)c9)ncc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C49H56ClFN10O3/c50-36-26-37(51)28-38(27-36)53-49-52-29-42-43(32-60(46(42)55-49)39-5-2-1-3-6-39)34-9-7-33(8-10-34)30-58-19-17-56(18-20-58)15-4-16-57-21-23-59(24-22-57)40-11-12-41-35(25-40)31-61(48(41)64)44-13-14-45(62)54-47(44)63/h7-12,25-29,32,39,44H,1-6,13-24,30-31H2,(H,52,53,55)(H,54,62,63)
InChIKeyHYHKTUHPJLPHFE-UHFFFAOYSA-N
XLogP7.23
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.51
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 137633544
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 139483046
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 139483297
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 155410844
US9796741, cmp No. 133
CID 118323660
(2S,4R)-1-(2-(1-acetyl-6-(2-methylpyrimidin-5-yl)-1H-indol-3-yl)acetyl)-N-(2''''-chloro-2-fluoro-[1,1''''-biphenyl]-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623085
US10457669, Example 1123
CID 129078009
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 139483003

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177212284) is 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCN5CCN(Cc6ccc(-c7cn(C8CCCCC8)c8nc(Nc9cc(F)cc(Cl)c9)ncc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HYHKTUHPJLPHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClFN10O3/c50-36-26-37(51)28-38(27-36)53-49-52-29-42-43(32-60(46(42)55-49)39-5-2-1-3-6-39)34-9-7-33(8-10-34)30-58-19-17-56(18-20-58)15-4-16-57-21-23-59(24-22-57)40-11-12-41-35(25-40)31-61(48(41)64)44-13-14-45(62)54-47(44)63/h7-12,25-29,32,39,44H,1-6,13-24,30-31H2,(H,52,53,55)(H,54,62,63).
What are the key properties of 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 887.51 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).