3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C44H54FN13O2 — CID 172553768

IUPAC3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C5CN(CCN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)C5)CC4)cc3)nc21
InChIInChI=1S/C44H54FN13O2/c1-29(2)58-41-39(51-44(58)50-33-4-3-15-46-25-33)26-47-43(53-41)49-31-5-8-34(9-6-31)56-20-22-57(23-21-56)35-27-55(28-35)19-18-54-16-13-30(14-17-54)36-10-7-32(24-37(36)45)48-38-11-12-40(59)52-42(38)60/h3-10,15,24-26,29-30,35,38,48H,11-14,16-23,27-28H2,1-2H3,(H,50,51)(H,47,49,53)(H,52,59,60)
InChIKeySRRBDOQFALDREZ-UHFFFAOYSA-N
MW816.00 g/mol
LogP5.33
Rot. Bonds13

About 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 172553768) has the molecular formula C44H54FN13O2 and a molecular weight of 816.00 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID172553768
Molecular FormulaC44H54FN13O2
Molecular Weight816.00 g/mol
Exact Mass815.45
IUPAC Name3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C5CN(CCN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)C5)CC4)cc3)nc21
InChIInChI=1S/C44H54FN13O2/c1-29(2)58-41-39(51-44(58)50-33-4-3-15-46-25-33)26-47-43(53-41)49-31-5-8-34(9-6-31)56-20-22-57(23-21-56)35-27-55(28-35)19-18-54-16-13-30(14-17-54)36-10-7-32(24-37(36)45)48-38-11-12-40(59)52-42(38)60/h3-10,15,24-26,29-30,35,38,48H,11-14,16-23,27-28H2,1-2H3,(H,50,51)(H,47,49,53)(H,52,59,60)
InChIKeySRRBDOQFALDREZ-UHFFFAOYSA-N
XLogP5.33
TPSA151.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.00
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 172553753
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935
2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
3-[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 172591564
3-[6-[[4-[1-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168872416
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
5-[[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]methyl]-6-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871622
2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid
CID 156515724
3-[4-[3-[4-[4-[4-[[5-chloro-4-[(3-propan-2-ylsulfonyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]anilino]piperidine-2,6-dione
CID 171094148
ethane;3-(3-fluoro-4-propan-2-ylanilino)piperidine-2,6-dione
CID 170749603

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 172553768) is 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C5CN(CCN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)C5)CC4)cc3)nc21.
What is the InChIKey of 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is SRRBDOQFALDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54FN13O2/c1-29(2)58-41-39(51-44(58)50-33-4-3-15-46-25-33)26-47-43(53-41)49-31-5-8-34(9-6-31)56-20-22-57(23-21-56)35-27-55(28-35)19-18-54-16-13-30(14-17-54)36-10-7-32(24-37(36)45)48-38-11-12-40(59)52-42(38)60/h3-10,15,24-26,29-30,35,38,48H,11-14,16-23,27-28H2,1-2H3,(H,50,51)(H,47,49,53)(H,52,59,60).
What are the key properties of 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 816.00 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 172553768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).