1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H30FN7O2 — CID 90931318

IUPAC1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N(C)Cc3cc4cc(F)ccc4cn3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H30FN7O2/c1-16(2)34-15-22-23(25(34)36)29-26(33-9-7-32(8-10-33)17(3)35)30-24(22)31(4)14-21-12-19-11-20(27)6-5-18(19)13-28-21/h5-6,11-13,15-16,36H,7-10,14H2,1-4H3
InChIKeySRWJPNDGIJEVQF-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90931318) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90931318
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N(C)Cc3cc4cc(F)ccc4cn3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H30FN7O2/c1-16(2)34-15-22-23(25(34)36)29-26(33-9-7-32(8-10-33)17(3)35)30-24(22)31(4)14-21-12-19-11-20(27)6-5-18(19)13-28-21/h5-6,11-13,15-16,36H,7-10,14H2,1-4H3
InChIKeySRWJPNDGIJEVQF-UHFFFAOYSA-N
XLogP3.71
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-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-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90931318) is 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N(C)Cc3cc4cc(F)ccc4cn3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is SRWJPNDGIJEVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-16(2)34-15-22-23(25(34)36)29-26(33-9-7-32(8-10-33)17(3)35)30-24(22)31(4)14-21-12-19-11-20(27)6-5-18(19)13-28-21/h5-6,11-13,15-16,36H,7-10,14H2,1-4H3.
What are the key properties of 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 491.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-fluoroisoquinolin-3-yl)methyl-methylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90931318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).