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

C32H32N6O4 — CID 118552174

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4cccc(C(=O)N5CCCCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H32N6O4/c33-18-24-16-22(7-8-28(24)42-25-9-13-37(14-10-25)29(40)19-39)30-26-17-27(36-31(26)35-20-34-30)21-5-4-6-23(15-21)32(41)38-11-2-1-3-12-38/h4-8,15-17,20,25,39H,1-3,9-14,19H2,(H,34,35,36)
InChIKeyUKPZPOAJPOAYCT-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.15
Rot. Bonds6

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118552174) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118552174
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4cccc(C(=O)N5CCCCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H32N6O4/c33-18-24-16-22(7-8-28(24)42-25-9-13-37(14-10-25)29(40)19-39)30-26-17-27(36-31(26)35-20-34-30)21-5-4-6-23(15-21)32(41)38-11-2-1-3-12-38/h4-8,15-17,20,25,39H,1-3,9-14,19H2,(H,34,35,36)
InChIKeyUKPZPOAJPOAYCT-UHFFFAOYSA-N
XLogP4.15
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256471
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
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-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118978892
[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
CID 125440514
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
N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244232
(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231
5-[2-[4-(2,2-difluoropropanoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
CID 161059330
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118552174) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4cccc(C(=O)N5CCCCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is UKPZPOAJPOAYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c33-18-24-16-22(7-8-28(24)42-25-9-13-37(14-10-25)29(40)19-39)30-26-17-27(36-31(26)35-20-34-30)21-5-4-6-23(15-21)32(41)38-11-2-1-3-12-38/h4-8,15-17,20,25,39H,1-3,9-14,19H2,(H,34,35,36).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 564.65 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118552174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).