2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C26H31N7O2 — CID 57431855

IUPAC2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3ccc4nc(C)ccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C26H31N7O2/c1-16(2)33-15-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(4)34)30-24(21)27-14-19-6-8-22-20(13-19)7-5-17(3)28-22/h5-8,13,16H,9-12,14-15H2,1-4H3,(H,27,29,30)
InChIKeyVCUPPEIHFWYEDO-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.98
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431855) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431855
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3ccc4nc(C)ccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C26H31N7O2/c1-16(2)33-15-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(4)34)30-24(21)27-14-19-6-8-22-20(13-19)7-5-17(3)28-22/h5-8,13,16H,9-12,14-15H2,1-4H3,(H,27,29,30)
InChIKeyVCUPPEIHFWYEDO-UHFFFAOYSA-N
XLogP2.98
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(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)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499944
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
ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate
CID 57499989
2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68723360
2-(4-acetylpiperazin-1-yl)-4-amino-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499990

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431855) is 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3ccc4nc(C)ccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is VCUPPEIHFWYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-16(2)33-15-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(4)34)30-24(21)27-14-19-6-8-22-20(13-19)7-5-17(3)28-22/h5-8,13,16H,9-12,14-15H2,1-4H3,(H,27,29,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 473.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).