3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C28H27FIN5O5 — CID 166081183

IUPAC3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(N[C@H]4CO[C@H]4CO)c3)c12
InChIInChI=1S/C28H27FIN5O5/c1-14-24-23(25(33(2)26(14)37)32-20-9-6-15(30)10-19(20)29)27(38)35(17-7-8-17)28(39)34(24)18-5-3-4-16(11-18)31-21-13-40-22(21)12-36/h3-6,9-11,17,21-22,31-32,36H,7-8,12-13H2,1-2H3/t21-,22-/m0/s1
InChIKeyMDQWKKMZAZICJG-VXKWHMMOSA-N
MW659.46 g/mol
LogP3.15
Rot. Bonds7

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 166081183) has the molecular formula C28H27FIN5O5 and a molecular weight of 659.46 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID166081183
Molecular FormulaC28H27FIN5O5
Molecular Weight659.46 g/mol
Exact Mass659.10
IUPAC Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(N[C@H]4CO[C@H]4CO)c3)c12
InChIInChI=1S/C28H27FIN5O5/c1-14-24-23(25(33(2)26(14)37)32-20-9-6-15(30)10-19(20)29)27(38)35(17-7-8-17)28(39)34(24)18-5-3-4-16(11-18)31-21-13-40-22(21)12-36/h3-6,9-11,17,21-22,31-32,36H,7-8,12-13H2,1-2H3/t21-,22-/m0/s1
InChIKeyMDQWKKMZAZICJG-VXKWHMMOSA-N
XLogP3.15
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione with MolForge

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Related Compounds

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;ethanol
CID 51039067
2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide
CID 170396309
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine
CID 59717361
N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 166912896
N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(2-hydroxyethoxy)acetamide
CID 135336317
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(2-oxopropyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 147159376
1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 71738498
1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide
CID 166081073
N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6-methyl-2,4,7-trioxo-8-(trideuterio(113C)methyl)pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 163321876
[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamoyl azetidine-1-carboxylate
CID 140694168
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine
CID 170359092
[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid
CID 155000549

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 166081183) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(N[C@H]4CO[C@H]4CO)c3)c12.
What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is MDQWKKMZAZICJG-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H27FIN5O5/c1-14-24-23(25(33(2)26(14)37)32-20-9-6-15(30)10-19(20)29)27(38)35(17-7-8-17)28(39)34(24)18-5-3-4-16(11-18)31-21-13-40-22(21)12-36/h3-6,9-11,17,21-22,31-32,36H,7-8,12-13H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 659.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-[3-[[(2R,3S)-2-(hydroxymethyl)oxetan-3-yl]amino]phenyl]-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 166081183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).