methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate

C18H20FN7O2 — CID 146514277

IUPACmethyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)N1CC(C)N(c2ncc3[nH]nc(-c4ccc(F)nc4)c3n2)C(C)C1
InChIInChI=1S/C18H20FN7O2/c1-10-8-25(18(27)28-3)9-11(2)26(10)17-21-7-13-16(22-17)15(24-23-13)12-4-5-14(19)20-6-12/h4-7,10-11H,8-9H2,1-3H3,(H,23,24)
InChIKeyBLOASRKMRPGINI-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.22
Rot. Bonds2

About methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate

methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 146514277) has the molecular formula C18H20FN7O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID146514277
Molecular FormulaC18H20FN7O2
Molecular Weight385.40 g/mol
Exact Mass385.17
IUPAC Namemethyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)N1CC(C)N(c2ncc3[nH]nc(-c4ccc(F)nc4)c3n2)C(C)C1
InChIInChI=1S/C18H20FN7O2/c1-10-8-25(18(27)28-3)9-11(2)26(10)17-21-7-13-16(22-17)15(24-23-13)12-4-5-14(19)20-6-12/h4-7,10-11H,8-9H2,1-3H3,(H,23,24)
InChIKeyBLOASRKMRPGINI-UHFFFAOYSA-N
XLogP2.22
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

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
2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
CID 146514275
(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
(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448846
3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 146514156
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
CID 146448838
2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
CID 175993838
(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
CID 146514080
4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
CID 146449036
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
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
3-(4-cyclopropylphenyl)-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidine
CID 134326602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 146514277) is methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate is COC(=O)N1CC(C)N(c2ncc3[nH]nc(-c4ccc(F)nc4)c3n2)C(C)C1.
What is the InChIKey of methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is BLOASRKMRPGINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O2/c1-10-8-25(18(27)28-3)9-11(2)26(10)17-21-7-13-16(22-17)15(24-23-13)12-4-5-14(19)20-6-12/h4-7,10-11H,8-9H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146514277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).