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

C27H33N7O2 — CID 91492865

IUPAC1-[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
SMILESCC(=O)N1CCN(c2nc(N(C)Cc3cc4ccc(C)cc4cn3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H33N7O2/c1-17(2)34-16-23-24(26(34)36)29-27(33-10-8-32(9-11-33)19(4)35)30-25(23)31(5)15-22-13-20-7-6-18(3)12-21(20)14-28-22/h6-7,12-14,16-17,36H,8-11,15H2,1-5H3
InChIKeyCYXDFSRAQLNRSR-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.88
Rot. Bonds5

About 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

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 (PubChem CID 91492865) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID91492865
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name1-[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
SMILESCC(=O)N1CCN(c2nc(N(C)Cc3cc4ccc(C)cc4cn3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H33N7O2/c1-17(2)34-16-23-24(26(34)36)29-27(33-10-8-32(9-11-33)19(4)35)30-25(23)31(5)15-22-13-20-7-6-18(3)12-21(20)14-28-22/h6-7,12-14,16-17,36H,8-11,15H2,1-5H3
InChIKeyCYXDFSRAQLNRSR-UHFFFAOYSA-N
XLogP3.88
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2nc(N(C)Cc3cc4ccc(C)cc4cn3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 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?
The InChIKey is CYXDFSRAQLNRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-17(2)34-16-23-24(26(34)36)29-27(33-10-8-32(9-11-33)19(4)35)30-25(23)31(5)15-22-13-20-7-6-18(3)12-21(20)14-28-22/h6-7,12-14,16-17,36H,8-11,15H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 487.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91492865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).