1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

C25H30FN7O3S — CID 16905448

IUPAC1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)c2n1
InChIInChI=1S/C25H30FN7O3S/c1-16(2)37-25-29-22(31-9-11-36-12-10-31)20-14-28-33(23(20)30-25)8-7-27-24(35)17-13-21(34)32(15-17)19-5-3-18(26)4-6-19/h3-6,14,16-17H,7-13,15H2,1-2H3,(H,27,35)
InChIKeyICKGROFAGOQLRV-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.47
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 16905448) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID16905448
Molecular FormulaC25H30FN7O3S
Molecular Weight527.63 g/mol
Exact Mass527.21
IUPAC Name1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)c2n1
InChIInChI=1S/C25H30FN7O3S/c1-16(2)37-25-29-22(31-9-11-36-12-10-31)20-14-28-33(23(20)30-25)8-7-27-24(35)17-13-21(34)32(15-17)19-5-3-18(26)4-6-19/h3-6,14,16-17H,7-13,15H2,1-2H3,(H,27,35)
InChIKeyICKGROFAGOQLRV-UHFFFAOYSA-N
XLogP2.47
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 16903106
1-(4-methylphenyl)-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 16901918
1-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 16901630
1-(4-methylphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 16904575
1-(4-chlorophenyl)-5-oxo-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 16904136
1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 16904577
5-oxo-1-phenyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 16904424
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate
CID 16905461
3,4-dimethyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905354
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 16901486
methyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905464

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 16905448) is 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is CC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)c2n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ICKGROFAGOQLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-16(2)37-25-29-22(31-9-11-36-12-10-31)20-14-28-33(23(20)30-25)8-7-27-24(35)17-13-21(34)32(15-17)19-5-3-18(26)4-6-19/h3-6,14,16-17H,7-13,15H2,1-2H3,(H,27,35).
What are the key properties of 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16905448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).