4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile

C25H23N9O2 — CID 50997606

IUPAC4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2O)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H23N9O2/c26-5-3-19(34-14-18(13-31-34)23-21-4-6-28-24(21)30-16-29-23)15-32-7-9-33(10-8-32)25(36)20-2-1-17(12-27)11-22(20)35/h1-2,4,6,11,13-14,16,19,35H,3,7-10,15H2,(H,28,29,30)
InChIKeyMFIUVCRNANQBDY-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.31
Rot. Bonds6

About 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile

4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile (PubChem CID 50997606) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile
PubChem CID50997606
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2O)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C25H23N9O2/c26-5-3-19(34-14-18(13-31-34)23-21-4-6-28-24(21)30-16-29-23)15-32-7-9-33(10-8-32)25(36)20-2-1-17(12-27)11-22(20)35/h1-2,4,6,11,13-14,16,19,35H,3,7-10,15H2,(H,28,29,30)
InChIKeyMFIUVCRNANQBDY-UHFFFAOYSA-N
XLogP2.31
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile with MolForge

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Related Compounds

phosphoric acid;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanenitrile
CID 67273828
4-[[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazin-1-yl]-hydroxymethyl]-3-fluorobenzonitrile
CID 146544743
4-[4-(5-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;2,2,2-trifluoroacetic acid
CID 67272785
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 50997060
4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)
CID 86666556
4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
CID 50997607
4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 58180949
4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 67273704
(4-fluorophenyl)-[4-[3-isocyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-1,4-diazepan-1-yl]methanone
CID 58180870
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
4-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 67273255

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile?
The IUPAC name of 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile (CID 50997606) is 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile.
What is the SMILES notation for 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile?
The canonical SMILES for 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile is N#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2O)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile?
The InChIKey is MFIUVCRNANQBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O2/c26-5-3-19(34-14-18(13-31-34)23-21-4-6-28-24(21)30-16-29-23)15-32-7-9-33(10-8-32)25(36)20-2-1-17(12-27)11-22(20)35/h1-2,4,6,11,13-14,16,19,35H,3,7-10,15H2,(H,28,29,30).
What are the key properties of 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile?
4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile has a molecular weight of 481.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperazine-1-carbonyl]-3-hydroxybenzonitrile is sourced from PubChem (CID 50997606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).