(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

C25H33N9O — CID 138627884

IUPAC(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILESN#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C25H33N9O/c26-8-3-2-6-21(31-12-14-33(15-13-31)25(35)32-10-4-1-5-11-32)18-34-17-20(16-30-34)23-22-7-9-27-24(22)29-19-28-23/h7,9,16-17,19,21H,1-6,10-15,18H2,(H,27,28,29)/t21-/m0/s1
InChIKeyJPKAICVCADAJIN-NRFANRHFSA-N
MW475.60 g/mol
LogP3.11
Rot. Bonds7

About (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 138627884) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

Compound Name(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
PubChem CID138627884
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILESN#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C25H33N9O/c26-8-3-2-6-21(31-12-14-33(15-13-31)25(35)32-10-4-1-5-11-32)18-34-17-20(16-30-34)23-22-7-9-27-24(22)29-19-28-23/h7,9,16-17,19,21H,1-6,10-15,18H2,(H,27,28,29)/t21-/m0/s1
InChIKeyJPKAICVCADAJIN-NRFANRHFSA-N
XLogP3.11
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627913
(5S)-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-5-[4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]hexanenitrile
CID 138627857
(5R)-5-[4-(4-chlorobenzoyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627879
4-[(2S)-4-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butan-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 138627840
(4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile
CID 138627800
(4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
CID 138627881
(5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 126584062
(5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 138627849
(5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 126584052
(5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 126584018
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
(4S)-4-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
CID 130343459

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The IUPAC name of (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 138627884) is (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.
What is the SMILES notation for (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The canonical SMILES for (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
The InChIKey is JPKAICVCADAJIN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N9O/c26-8-3-2-6-21(31-12-14-33(15-13-31)25(35)32-10-4-1-5-11-32)18-34-17-20(16-30-34)23-22-7-9-27-24(22)29-19-28-23/h7,9,16-17,19,21H,1-6,10-15,18H2,(H,27,28,29)/t21-/m0/s1.
What are the key properties of (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?
(5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 475.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(piperidine-1-carbonyl)piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 138627884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).