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

C26H36N6O2 — CID 57431774

IUPAC2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCc1ccc(C(C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIInChI=1S/C26H36N6O2/c1-6-7-20-8-10-21(11-9-20)18(4)27-24-22-16-32(17(2)3)25(34)23(22)28-26(29-24)31-14-12-30(13-15-31)19(5)33/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,27,28,29)
InChIKeyUNLKQBJJSOATEY-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.63
Rot. Bonds7

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

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431774) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431774
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCc1ccc(C(C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIInChI=1S/C26H36N6O2/c1-6-7-20-8-10-21(11-9-20)18(4)27-24-22-16-32(17(2)3)25(34)23(22)28-26(29-24)31-14-12-30(13-15-31)19(5)33/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,27,28,29)
InChIKeyUNLKQBJJSOATEY-UHFFFAOYSA-N
XLogP3.63
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57479629
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
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-[[(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)-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-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431855
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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431774) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCCc1ccc(C(C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is UNLKQBJJSOATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-6-7-20-8-10-21(11-9-20)18(4)27-24-22-16-32(17(2)3)25(34)23(22)28-26(29-24)31-14-12-30(13-15-31)19(5)33/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,27,28,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 464.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).