1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one

C26H31N7O2 — CID 90992550

IUPAC1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one
SMILESCCN1CCN(c2nc(N(C)Cc3cc4ccccc4cn3)c3cn(C(C)C)c(O)c3n2)CC1=O
InChIInChI=1S/C26H31N7O2/c1-5-31-10-11-32(16-22(31)34)26-28-23-21(15-33(17(2)3)25(23)35)24(29-26)30(4)14-20-12-18-8-6-7-9-19(18)13-27-20/h6-9,12-13,15,17,35H,5,10-11,14,16H2,1-4H3
InChIKeyRSLJNQIMYDUZDD-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.57
Rot. Bonds6

About 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one

1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one (PubChem CID 90992550) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one
PubChem CID90992550
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one
SMILESCCN1CCN(c2nc(N(C)Cc3cc4ccccc4cn3)c3cn(C(C)C)c(O)c3n2)CC1=O
InChIInChI=1S/C26H31N7O2/c1-5-31-10-11-32(16-22(31)34)26-28-23-21(15-33(17(2)3)25(23)35)24(29-26)30(4)14-20-12-18-8-6-7-9-19(18)13-27-20/h6-9,12-13,15,17,35H,5,10-11,14,16H2,1-4H3
InChIKeyRSLJNQIMYDUZDD-UHFFFAOYSA-N
XLogP3.57
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one with MolForge

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Related Compounds

4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 91441076
1-[4-[7-hydroxy-4-[methyl-[(7-methylisoquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91492865
1-[4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(propan-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91397533
1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91607475
2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431899
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
1-[4-[4-[[(1R)-1-(4-ethoxy-2-fluorophenyl)ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91104228
2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68966319
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-6-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91369852
9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681838
tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 91021839
1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91431003

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one (CID 90992550) is 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one is CCN1CCN(c2nc(N(C)Cc3cc4ccccc4cn3)c3cn(C(C)C)c(O)c3n2)CC1=O.
What is the InChIKey of 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is RSLJNQIMYDUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-5-31-10-11-32(16-22(31)34)26-28-23-21(15-33(17(2)3)25(23)35)24(29-26)30(4)14-20-12-18-8-6-7-9-19(18)13-27-20/h6-9,12-13,15,17,35H,5,10-11,14,16H2,1-4H3.
What are the key properties of 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one?
1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 90992550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).