2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

C31H31F2N7O2 — CID 147827715

IUPAC2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCN(C(=O)C(F)F)CC5)c(C#N)c4)C3)cc2)CC1
InChIInChI=1S/C31H31F2N7O2/c1-38-12-14-39(15-13-38)23-5-2-20(3-6-23)25-17-26-29(37-25)28(36-19-35-26)21-4-7-27(22(16-21)18-34)42-24-8-10-40(11-9-24)31(41)30(32)33/h2-7,16,19,24,30H,8-15,17H2,1H3
InChIKeyHQMAKUPXCALSGB-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.08
Rot. Bonds6

About 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 147827715) has the molecular formula C31H31F2N7O2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
PubChem CID147827715
Molecular FormulaC31H31F2N7O2
Molecular Weight571.63 g/mol
Exact Mass571.25
IUPAC Name2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCN(C(=O)C(F)F)CC5)c(C#N)c4)C3)cc2)CC1
InChIInChI=1S/C31H31F2N7O2/c1-38-12-14-39(15-13-38)23-5-2-20(3-6-23)25-17-26-29(37-25)28(36-19-35-26)21-4-7-27(22(16-21)18-34)42-24-8-10-40(11-9-24)31(41)30(32)33/h2-7,16,19,24,30H,8-15,17H2,1H3
InChIKeyHQMAKUPXCALSGB-UHFFFAOYSA-N
XLogP4.08
TPSA97.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 146934938
6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159314205
tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine
CID 158407949
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
5-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 137413194
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562152
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561999
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562101
2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
CID 118552176
5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 138562515

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (CID 147827715) is 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is CN1CCN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCN(C(=O)C(F)F)CC5)c(C#N)c4)C3)cc2)CC1.
What is the InChIKey of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is HQMAKUPXCALSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O2/c1-38-12-14-39(15-13-38)23-5-2-20(3-6-23)25-17-26-29(37-25)28(36-19-35-26)21-4-7-27(22(16-21)18-34)42-24-8-10-40(11-9-24)31(41)30(32)33/h2-7,16,19,24,30H,8-15,17H2,1H3.
What are the key properties of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 571.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 147827715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).