6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C33H36N8O3 — CID 46188238

IUPAC6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CCN(c2nccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ccc6c5=O)c4CO)cn(C)c3=O)n2)CC1
InChIInChI=1S/C33H36N8O3/c1-37(2)24-8-9-26-22(18-24)11-13-41(31(26)43)29-7-5-6-25(27(29)21-42)23-19-28(32(44)39(4)20-23)35-30-10-12-34-33(36-30)40-16-14-38(3)15-17-40/h5-13,18-20,42H,14-17,21H2,1-4H3,(H,34,35,36)
InChIKeyALTWPJWZTWEOSY-UHFFFAOYSA-N
MW592.70 g/mol
LogP3.20
Rot. Bonds7

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 46188238) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID46188238
Molecular FormulaC33H36N8O3
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CCN(c2nccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ccc6c5=O)c4CO)cn(C)c3=O)n2)CC1
InChIInChI=1S/C33H36N8O3/c1-37(2)24-8-9-26-22(18-24)11-13-41(31(26)43)29-7-5-6-25(27(29)21-42)23-19-28(32(44)39(4)20-23)35-30-10-12-34-33(36-30)40-16-14-38(3)15-17-40/h5-13,18-20,42H,14-17,21H2,1-4H3,(H,34,35,36)
InChIKeyALTWPJWZTWEOSY-UHFFFAOYSA-N
XLogP3.20
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 46188238) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is CN1CCN(c2nccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ccc6c5=O)c4CO)cn(C)c3=O)n2)CC1.
What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is ALTWPJWZTWEOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-37(2)24-8-9-26-22(18-24)11-13-41(31(26)43)29-7-5-6-25(27(29)21-42)23-19-28(32(44)39(4)20-23)35-30-10-12-34-33(36-30)40-16-14-38(3)15-17-40/h5-13,18-20,42H,14-17,21H2,1-4H3,(H,34,35,36).
What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 592.70 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 46188238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).