3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H54FN11O4 — CID 165136563

IUPAC3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CN(CC2CCN(c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)CC2)CCN1CC1CCN(c2cc(-c3n[nH]c4cnc(OC5(C)CC5)cc34)ncn2)CC1
InChIInChI=1S/C44H54FN11O4/c1-27-22-52(23-28-7-13-53(14-8-28)35-4-3-30-32(40(35)45)25-56(43(30)59)36-5-6-38(57)49-42(36)58)17-18-55(27)24-29-9-15-54(16-10-29)37-20-33(47-26-48-37)41-31-19-39(60-44(2)11-12-44)46-21-34(31)50-51-41/h3-4,19-21,26-29,36H,5-18,22-25H2,1-2H3,(H,50,51)(H,49,57,58)/t27-,36?/m0/s1
InChIKeyDEHYBDHQEYYRDY-XLYAUNJQSA-N
MW819.99 g/mol
LogP4.39
Rot. Bonds10

About 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165136563) has the molecular formula C44H54FN11O4 and a molecular weight of 819.99 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165136563
Molecular FormulaC44H54FN11O4
Molecular Weight819.99 g/mol
Exact Mass819.43
IUPAC Name3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CN(CC2CCN(c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)CC2)CCN1CC1CCN(c2cc(-c3n[nH]c4cnc(OC5(C)CC5)cc34)ncn2)CC1
InChIInChI=1S/C44H54FN11O4/c1-27-22-52(23-28-7-13-53(14-8-28)35-4-3-30-32(40(35)45)25-56(43(30)59)36-5-6-38(57)49-42(36)58)17-18-55(27)24-29-9-15-54(16-10-29)37-20-33(47-26-48-37)41-31-19-39(60-44(2)11-12-44)46-21-34(31)50-51-41/h3-4,19-21,26-29,36H,5-18,22-25H2,1-2H3,(H,50,51)(H,49,57,58)/t27-,36?/m0/s1
InChIKeyDEHYBDHQEYYRDY-XLYAUNJQSA-N
XLogP4.39
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.99
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165136563) is 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN(CC2CCN(c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)CC2)CCN1CC1CCN(c2cc(-c3n[nH]c4cnc(OC5(C)CC5)cc34)ncn2)CC1.
What is the InChIKey of 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DEHYBDHQEYYRDY-XLYAUNJQSA-N. The full InChI is InChI=1S/C44H54FN11O4/c1-27-22-52(23-28-7-13-53(14-8-28)35-4-3-30-32(40(35)45)25-56(43(30)59)36-5-6-38(57)49-42(36)58)17-18-55(27)24-29-9-15-54(16-10-29)37-20-33(47-26-48-37)41-31-19-39(60-44(2)11-12-44)46-21-34(31)50-51-41/h3-4,19-21,26-29,36H,5-18,22-25H2,1-2H3,(H,50,51)(H,49,57,58)/t27-,36?/m0/s1.
What are the key properties of 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 819.99 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-6-[4-[[(3S)-3-methyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165136563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).