[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C23H28N6O2 — CID 161355717

IUPAC[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILES[2H]C1([2H])CC([C@@H](CC#N)n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)CC1([2H])[2H]
InChIInChI=1S/C23H28N6O2/c1-23(2,3)22(30)31-15-28-11-9-18-20(25-14-26-21(18)28)17-12-27-29(13-17)19(8-10-24)16-6-4-5-7-16/h9,11-14,16,19H,4-8,15H2,1-3H3/t19-/m1/s1/i4D2,5D2
InChIKeyVONAHXIMKYWQCQ-ULSFRPAYSA-N
MW424.54 g/mol
LogP4.49
Rot. Bonds6

About [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 161355717) has the molecular formula C23H28N6O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID161355717
Molecular FormulaC23H28N6O2
Molecular Weight424.54 g/mol
Exact Mass424.25
IUPAC Name[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILES[2H]C1([2H])CC([C@@H](CC#N)n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)CC1([2H])[2H]
InChIInChI=1S/C23H28N6O2/c1-23(2,3)22(30)31-15-28-11-9-18-20(25-14-26-21(18)28)17-12-27-29(13-17)19(8-10-24)16-6-4-5-7-16/h9,11-14,16,19H,4-8,15H2,1-3H3/t19-/m1/s1/i4D2,5D2
InChIKeyVONAHXIMKYWQCQ-ULSFRPAYSA-N
XLogP4.49
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 67056895
sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide
CID 162077384
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
CID 176779891
methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate
CID 151203582
(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 166484534
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171731010
benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 87167743
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 158300617

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 161355717) is [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is [2H]C1([2H])CC([C@@H](CC#N)n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)CC1([2H])[2H].
What is the InChIKey of [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VONAHXIMKYWQCQ-ULSFRPAYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2,3)22(30)31-15-28-11-9-18-20(25-14-26-21(18)28)17-12-27-29(13-17)19(8-10-24)16-6-4-5-7-16/h9,11-14,16,19H,4-8,15H2,1-3H3/t19-/m1/s1/i4D2,5D2.
What are the key properties of [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 424.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 161355717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).