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;hydroxide

C40H47N12NaO3 — CID 158043248

IUPACsodium;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;hydroxide
SMILES[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3[nH]ccc23)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[Na+].[OH-]
InChIInChI=1S/C23H28N6O2.C17H18N6.Na.H2O/c1-23(2,3)22(30)31-15-28-10-9-18-20(25-14-26-21(18)28)17-11-27-29(13-17)19(12-24-4)16-7-5-6-8-16;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h9-11,13-14,16,19H,5-8,12,15H2,1-3H3;6-8,10-12,15H,2-5,9H2,(H,19,20,21);;1H2/q;;+1;/p-1/t19-;15-;;/m11../s1/i7D2,8D2;4D2,5D2;;
InChIKeyFIPKETUNTDKARH-CCPKKGSDSA-M
MW774.94 g/mol
LogP4.79
Rot. Bonds10

About 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;hydroxide

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;hydroxide (PubChem CID 158043248) has the molecular formula C40H47N12NaO3 and a molecular weight of 774.94 g/mol. Its IUPAC name is 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;hydroxide.

Molecular Properties

Compound Namesodium;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;hydroxide
PubChem CID158043248
Molecular FormulaC40H47N12NaO3
Molecular Weight774.94 g/mol
Exact Mass774.43
IUPAC Namesodium;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;hydroxide
SMILES[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3[nH]ccc23)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[Na+].[OH-]
InChIInChI=1S/C23H28N6O2.C17H18N6.Na.H2O/c1-23(2,3)22(30)31-15-28-10-9-18-20(25-14-26-21(18)28)17-11-27-29(13-17)19(12-24-4)16-7-5-6-8-16;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h9-11,13-14,16,19H,5-8,12,15H2,1-3H3;6-8,10-12,15H,2-5,9H2,(H,19,20,21);;1H2/q;;+1;/p-1/t19-;15-;;/m11../s1/i7D2,8D2;4D2,5D2;;
InChIKeyFIPKETUNTDKARH-CCPKKGSDSA-M
XLogP4.79
TPSA172.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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;hydroxide with MolForge

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Related Compounds

Propyl 4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}piperidine-1-carboxylate
CID 53379340
US9999619, Example 388
CID 53379342
US9999619, Example 390
CID 53379343
US9999619, Example 396
CID 53379568
US9999619, Example 146
CID 67390896
tert-butyl 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 138500293
2-pyrrolidin-1-yl-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155556483
(4-(1H-Pyrazol-4-yl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)methyl pivalate
CID 57868869
(R)-(4-(1-(2-cyano-1-cyclopentylethyl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
CID 59420145
(Z)-(4-(1-(3-Amino-1-cyclopentyl-3-oxoprop-1-enyl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
CID 59420169
3-[1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 49819576
(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59589185

Frequently Asked Questions

What is the IUPAC name of 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;hydroxide?
The IUPAC name of 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;hydroxide (CID 158043248) is 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;hydroxide.
What is the SMILES notation for 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;hydroxide?
The canonical SMILES for 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;hydroxide is [2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3[nH]ccc23)cn1.[2H]C1([2H])CCC([2H])([2H])C1[C@@H](C[N+]#[C-])n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.[Na+].[OH-].
What is the InChIKey of 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;hydroxide?
The InChIKey is FIPKETUNTDKARH-CCPKKGSDSA-M. The full InChI is InChI=1S/C23H28N6O2.C17H18N6.Na.H2O/c1-23(2,3)22(30)31-15-28-10-9-18-20(25-14-26-21(18)28)17-11-27-29(13-17)19(12-24-4)16-7-5-6-8-16;1-18-9-15(12-4-2-3-5-12)23-10-13(8-22-23)16-14-6-7-19-17(14)21-11-20-16;;/h9-11,13-14,16,19H,5-8,12,15H2,1-3H3;6-8,10-12,15H,2-5,9H2,(H,19,20,21);;1H2/q;;+1;/p-1/t19-;15-;;/m11../s1/i7D2,8D2;4D2,5D2;;.
What are the key properties of 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;hydroxide?
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;hydroxide has a molecular weight of 774.94 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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;hydroxide is sourced from PubChem (CID 158043248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).