4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid

C21H17N7O2 — CID 58014600

IUPAC4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
SMILES[C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)O)cc4)n3)cn2)C1
InChIInChI=1S/C21H17N7O2/c1-23-17-10-21(11-17,7-8-22)28-13-15(12-25-28)18-6-9-24-20(27-18)26-16-4-2-14(3-5-16)19(29)30/h2-6,9,12-13,17H,7,10-11H2,(H,29,30)(H,24,26,27)
InChIKeyXLMIEKSTJHJBMR-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.47
Rot. Bonds6

About 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 58014600) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
PubChem CID58014600
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
SMILES[C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)O)cc4)n3)cn2)C1
InChIInChI=1S/C21H17N7O2/c1-23-17-10-21(11-17,7-8-22)28-13-15(12-25-28)18-6-9-24-20(27-18)26-16-4-2-14(3-5-16)19(29)30/h2-6,9,12-13,17H,7,10-11H2,(H,29,30)(H,24,26,27)
InChIKeyXLMIEKSTJHJBMR-UHFFFAOYSA-N
XLogP3.47
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 58014446
3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69032406
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452
3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 68757818
2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 58014333
5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 166995595
2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014413
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile
CID 174627914
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid (CID 58014600) is 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid is [C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)O)cc4)n3)cn2)C1.
What is the InChIKey of 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is XLMIEKSTJHJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-23-17-10-21(11-17,7-8-22)28-13-15(12-25-28)18-6-9-24-20(27-18)26-16-4-2-14(3-5-16)19(29)30/h2-6,9,12-13,17H,7,10-11H2,(H,29,30)(H,24,26,27).
What are the key properties of 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 399.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58014600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).