6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one

C29H24N6O2 — CID 155310119

IUPAC6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC=C1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)ccc2C1=O
InChIInChI=1S/C29H24N6O2/c1-16-4-5-19-14-20(8-11-22(19)26(16)36)25-23(24-27(30)32-15-33-28(24)35(25)3)18-6-9-21(10-7-18)37-29-31-13-12-17(2)34-29/h6-15H,1,4-5H2,2-3H3,(H2,30,32,33)
InChIKeyNKJMDBKRVBQLPG-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.46
Rot. Bonds4

About 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one

6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one (PubChem CID 155310119) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one
PubChem CID155310119
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC Name6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC=C1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)ccc2C1=O
InChIInChI=1S/C29H24N6O2/c1-16-4-5-19-14-20(8-11-22(19)26(16)36)25-23(24-27(30)32-15-33-28(24)35(25)3)18-6-9-21(10-7-18)37-29-31-13-12-17(2)34-29/h6-15H,1,4-5H2,2-3H3,(H2,30,32,33)
InChIKeyNKJMDBKRVBQLPG-UHFFFAOYSA-N
XLogP5.46
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The IUPAC name of 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one (CID 155310119) is 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one is C=C1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)ccc2C1=O.
What is the InChIKey of 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
The InChIKey is NKJMDBKRVBQLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-16-4-5-19-14-20(8-11-22(19)26(16)36)25-23(24-27(30)32-15-33-28(24)35(25)3)18-6-9-21(10-7-18)37-29-31-13-12-17(2)34-29/h6-15H,1,4-5H2,2-3H3,(H2,30,32,33).
What are the key properties of 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one?
6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one has a molecular weight of 488.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylidene-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 155310119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).