4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide

C24H26FN9O2 — CID 146514284

IUPAC4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2cc(-c3n[nH]c4cnc(N5C(C=O)CCC5CN(C)C)nc34)cn2)cc1F
InChIInChI=1S/C24H26FN9O2/c1-26-23(36)18-7-6-15(8-19(18)25)33-11-14(9-28-33)21-22-20(30-31-21)10-27-24(29-22)34-16(12-32(2)3)4-5-17(34)13-35/h6-11,13,16-17H,4-5,12H2,1-3H3,(H,26,36)(H,30,31)
InChIKeyAPCCNYKZVQMOLG-UHFFFAOYSA-N
MW491.53 g/mol
LogP1.80
Rot. Bonds7

About 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide

4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 146514284) has the molecular formula C24H26FN9O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID146514284
Molecular FormulaC24H26FN9O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2cc(-c3n[nH]c4cnc(N5C(C=O)CCC5CN(C)C)nc34)cn2)cc1F
InChIInChI=1S/C24H26FN9O2/c1-26-23(36)18-7-6-15(8-19(18)25)33-11-14(9-28-33)21-22-20(30-31-21)10-27-24(29-22)34-16(12-32(2)3)4-5-17(34)13-35/h6-11,13,16-17H,4-5,12H2,1-3H3,(H,26,36)(H,30,31)
InChIKeyAPCCNYKZVQMOLG-UHFFFAOYSA-N
XLogP1.80
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
CID 146448841
(3S,5R)-3,5-dimethyl-4-[3-[4-(methylcarbamoyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146449038
methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514277
3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-N-[2-(methylamino)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 134328512
2-fluoro-N-methyl-4-piperazin-1-ylbenzamide
CID 133083293
tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 146561925
2-fluoro-N-methyl-4-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 71084294
4-[(3S)-4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3-methylpiperazin-1-yl]-2-fluoro-N-methylbenzamide
CID 166082585
methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514285
N-cyclopropyl-5-[1-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide
CID 134335693
2-fluoro-4-(4-methylimidazol-1-yl)-N-pyrrolidin-3-ylbenzamide
CID 122590890
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide (CID 146514284) is 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-n2cc(-c3n[nH]c4cnc(N5C(C=O)CCC5CN(C)C)nc34)cn2)cc1F.
What is the InChIKey of 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is APCCNYKZVQMOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9O2/c1-26-23(36)18-7-6-15(8-19(18)25)33-11-14(9-28-33)21-22-20(30-31-21)10-27-24(29-22)34-16(12-32(2)3)4-5-17(34)13-35/h6-11,13,16-17H,4-5,12H2,1-3H3,(H,26,36)(H,30,31).
What are the key properties of 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide?
4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 491.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-[(dimethylamino)methyl]-5-formylpyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 146514284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).