2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

C24H27F3N6O4 — CID 57431776

IUPAC2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(=O)N1CCN(c2nc(NC(C(=O)O)c3ccc(C(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H27F3N6O4/c1-13(2)33-12-17-19(21(33)35)29-23(32-10-8-31(9-11-32)14(3)34)30-20(17)28-18(22(36)37)15-4-6-16(7-5-15)24(25,26)27/h4-7,13,18H,8-12H2,1-3H3,(H,36,37)(H,28,29,30)
InChIKeySUNFFONMXHWTQS-UHFFFAOYSA-N
MW520.51 g/mol
LogP2.77
Rot. Bonds6

About 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 57431776) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID57431776
Molecular FormulaC24H27F3N6O4
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Name2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(=O)N1CCN(c2nc(NC(C(=O)O)c3ccc(C(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H27F3N6O4/c1-13(2)33-12-17-19(21(33)35)29-23(32-10-8-31(9-11-32)14(3)34)30-20(17)28-18(22(36)37)15-4-6-16(7-5-15)24(25,26)27/h4-7,13,18H,8-12H2,1-3H3,(H,36,37)(H,28,29,30)
InChIKeySUNFFONMXHWTQS-UHFFFAOYSA-N
XLogP2.77
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57479629
2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57480960
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25120454
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57480956
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431774
2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431822
2-(4-acetylpiperazin-1-yl)-4-amino-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499990
6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid
CID 174592469
2-(4-acetylpiperazin-1-yl)-4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71021279
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
2-(4-acetylpiperazin-1-yl)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499956
2-(4-acetylpiperazin-1-yl)-4-[(1-methylindol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431922

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 57431776) is 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC(=O)N1CCN(c2nc(NC(C(=O)O)c3ccc(C(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is SUNFFONMXHWTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4/c1-13(2)33-12-17-19(21(33)35)29-23(32-10-8-31(9-11-32)14(3)34)30-20(17)28-18(22(36)37)15-4-6-16(7-5-15)24(25,26)27/h4-7,13,18H,8-12H2,1-3H3,(H,36,37)(H,28,29,30).
What are the key properties of 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 520.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 57431776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).