4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide

C23H18N6O2S — CID 20597476

IUPAC4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)nc2ccccc12
InChIInChI=1S/C23H18N6O2S/c1-31-20-10-19(28-18-8-3-2-7-16(18)20)22(30)27-15-6-4-5-14(9-15)12-32-23-17-11-26-29-21(17)24-13-25-23/h2-11,13H,12H2,1H3,(H,27,30)(H,24,25,26,29)
InChIKeyVHRYCGZKPFQMAQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.45
Rot. Bonds6

About 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide

4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide (PubChem CID 20597476) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide
PubChem CID20597476
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)nc2ccccc12
InChIInChI=1S/C23H18N6O2S/c1-31-20-10-19(28-18-8-3-2-7-16(18)20)22(30)27-15-6-4-5-14(9-15)12-32-23-17-11-26-29-21(17)24-13-25-23/h2-11,13H,12H2,1H3,(H,27,30)(H,24,25,26,29)
InChIKeyVHRYCGZKPFQMAQ-UHFFFAOYSA-N
XLogP4.45
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 10138458
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 18007693
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 18007745
3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597421
N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597635
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10139372
N-[(5R)-5-(3-fluorophenyl)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide
CID 144738505
N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-4-methoxyquinoline-2-carboxamide
CID 144738550
N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10111033
N-(6-methoxy-3-pyridinyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10200520
4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 10226047
[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate
CID 20597241

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide (CID 20597476) is 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide is COc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)nc2ccccc12.
What is the InChIKey of 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide?
The InChIKey is VHRYCGZKPFQMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-31-20-10-19(28-18-8-3-2-7-16(18)20)22(30)27-15-6-4-5-14(9-15)12-32-23-17-11-26-29-21(17)24-13-25-23/h2-11,13H,12H2,1H3,(H,27,30)(H,24,25,26,29).
What are the key properties of 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide?
4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 20597476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).