2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C25H34N6O3 — CID 25118338

IUPAC2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIInChI=1S/C25H34N6O3/c1-6-34-20-9-7-19(8-10-20)17(4)26-23-21-15-31(16(2)3)24(33)22(21)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,16-17H,6,11-15H2,1-5H3,(H,26,27,28)/t17-/m1/s1
InChIKeyVIPPQTHWLREBCT-QGZVFWFLSA-N
MW466.59 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25118338) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25118338
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIInChI=1S/C25H34N6O3/c1-6-34-20-9-7-19(8-10-20)17(4)26-23-21-15-31(16(2)3)24(33)22(21)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,16-17H,6,11-15H2,1-5H3,(H,26,27,28)/t17-/m1/s1
InChIKeyVIPPQTHWLREBCT-QGZVFWFLSA-N
XLogP3.08
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-[4-(2-piperidin-4-ylethoxy)phenyl]-7H-purine-2,6-dione
CID 76318040
compound 5a (PMID: 27536893)
CID 7196946
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7422842
8-Cyclohexylamino-1,3-diethyl-7-(4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 16038477
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118337
(R)-1-(4-methoxybenzyl)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 44434115
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431775
2-(4-acetylpiperazin-1-yl)-4-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431849
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658880
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(6-ethoxy-5-fluoro-3-pyridinyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658902
CID 57658935
CID 57658935
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)propyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658971

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25118338) is 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is VIPPQTHWLREBCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-6-34-20-9-7-19(8-10-20)17(4)26-23-21-15-31(16(2)3)24(33)22(21)27-25(28-23)30-13-11-29(12-14-30)18(5)32/h7-10,16-17H,6,11-15H2,1-5H3,(H,26,27,28)/t17-/m1/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 466.59 g/mol, XLogP of 3.08, 7 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-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25118338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).