5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one

C29H24N6O2 — CID 140786754

IUPAC5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)C1=Cc2cccc(-c3ccc(=O)n(C)c3)c2C(=O)C1c1ccccc1
InChIInChI=1S/C29H24N6O2/c1-17(33-28-23(31-2)15-32-29(30)34-28)22-14-19-10-7-11-21(20-12-13-24(36)35(3)16-20)26(19)27(37)25(22)18-8-5-4-6-9-18/h4-17,25H,1,3H3,(H3,30,32,33,34)/t17-,25?/m0/s1
InChIKeyRQRSPRTYRPDISE-LFUZPPSTSA-N
MW488.55 g/mol
LogP4.84
Rot. Bonds5

About 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one

5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one (PubChem CID 140786754) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one
PubChem CID140786754
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC Name5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)C1=Cc2cccc(-c3ccc(=O)n(C)c3)c2C(=O)C1c1ccccc1
InChIInChI=1S/C29H24N6O2/c1-17(33-28-23(31-2)15-32-29(30)34-28)22-14-19-10-7-11-21(20-12-13-24(36)35(3)16-20)26(19)27(37)25(22)18-8-5-4-6-9-18/h4-17,25H,1,3H3,(H3,30,32,33,34)/t17-,25?/m0/s1
InChIKeyRQRSPRTYRPDISE-LFUZPPSTSA-N
XLogP4.84
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one with MolForge

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Related Compounds

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 160857721
2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71291796
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 123158782
N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
CID 123563655
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
CID 123509764
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123180340

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one (CID 140786754) is 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)C1=Cc2cccc(-c3ccc(=O)n(C)c3)c2C(=O)C1c1ccccc1.
What is the InChIKey of 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one?
The InChIKey is RQRSPRTYRPDISE-LFUZPPSTSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-17(33-28-23(31-2)15-32-29(30)34-28)22-14-19-10-7-11-21(20-12-13-24(36)35(3)16-20)26(19)27(37)25(22)18-8-5-4-6-9-18/h4-17,25H,1,3H3,(H3,30,32,33,34)/t17-,25?/m0/s1.
What are the key properties of 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one?
5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one has a molecular weight of 488.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-oxo-7-phenyl-7H-naphthalen-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 140786754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).