2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine

C20H17FN6 — CID 162103123

IUPAC2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine
SMILES[C-]#[N+]c1cn(-c2ncc3c(n2)NC(=C)C3(C)C)nc1Cc1ccccc1F
InChIInChI=1S/C20H17FN6/c1-12-20(2,3)14-10-23-19(25-18(14)24-12)27-11-17(22-4)16(26-27)9-13-7-5-6-8-15(13)21/h5-8,10-11H,1,9H2,2-3H3,(H,23,24,25)
InChIKeyZFDOODQHRLXSBB-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.16
Rot. Bonds3

About 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine

2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 162103123) has the molecular formula C20H17FN6 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID162103123
Molecular FormulaC20H17FN6
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine
SMILES[C-]#[N+]c1cn(-c2ncc3c(n2)NC(=C)C3(C)C)nc1Cc1ccccc1F
InChIInChI=1S/C20H17FN6/c1-12-20(2,3)14-10-23-19(25-18(14)24-12)27-11-17(22-4)16(26-27)9-13-7-5-6-8-15(13)21/h5-8,10-11H,1,9H2,2-3H3,(H,23,24,25)
InChIKeyZFDOODQHRLXSBB-UHFFFAOYSA-N
XLogP4.16
TPSA59.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
CID 145046825
4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118962295
4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118962269
(Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
CID 145046860
(4R)-10-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 169021076
4-[(2-fluorophenyl)methyl]-2-methylidene-1,3-dihydroimidazole
CID 58617892
4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 67424796
2-[3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]-5,5-dimethyl-4-(3,3,3-trifluoropropoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285464
8-[(2-fluorophenyl)methyl]-3-iodo-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 134304600
3-[(2-fluorophenyl)methyl]-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117150301
4-[2-(4,4-dimethylcyclohexyl)ethyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167496131
5-(2-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 56520242

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine (CID 162103123) is 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine is [C-]#[N+]c1cn(-c2ncc3c(n2)NC(=C)C3(C)C)nc1Cc1ccccc1F.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZFDOODQHRLXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6/c1-12-20(2,3)14-10-23-19(25-18(14)24-12)27-11-17(22-4)16(26-27)9-13-7-5-6-8-15(13)21/h5-8,10-11H,1,9H2,2-3H3,(H,23,24,25).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine?
2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 360.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-4-isocyanopyrazol-1-yl]-5,5-dimethyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 162103123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).