6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H26F3N5O2 — CID 135886510

IUPAC6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O2/c1-14-11-30(12-15-3-2-4-16(9-15)23(24,25)26)13-19(14)20-28-21-18(22(32)29-20)10-27-31(21)17-5-7-33-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,28,29,32)/t14-,19-/m1/s1
InChIKeyCEERJUOSBACUFH-AUUYWEPGSA-N
MW461.49 g/mol
LogP3.73
Rot. Bonds4

About 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135886510) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135886510
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O2/c1-14-11-30(12-15-3-2-4-16(9-15)23(24,25)26)13-19(14)20-28-21-18(22(32)29-20)10-27-31(21)17-5-7-33-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,28,29,32)/t14-,19-/m1/s1
InChIKeyCEERJUOSBACUFH-AUUYWEPGSA-N
XLogP3.73
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate
CID 136959456
3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 135886519
N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide
CID 136645380
ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane
CID 145129154
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908626
1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100350
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide
CID 137184090
6-[(3S,4S)-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydron;chloride
CID 173048906
1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135867288
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505542
2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136598877

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135886510) is 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CEERJUOSBACUFH-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-14-11-30(12-15-3-2-4-16(9-15)23(24,25)26)13-19(14)20-28-21-18(22(32)29-20)10-27-31(21)17-5-7-33-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,28,29,32)/t14-,19-/m1/s1.
What are the key properties of 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 461.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135886510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).