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

C28H27FIN5O6 — CID 135336317

IUPACN-[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
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)COCCO)c3)c12
InChIInChI=1S/C28H27FIN5O6/c1-15-24-23(25(33(2)26(15)38)32-21-9-6-16(30)12-20(21)29)27(39)35(18-7-8-18)28(40)34(24)19-5-3-4-17(13-19)31-22(37)14-41-11-10-36/h3-6,9,12-13,18,32,36H,7-8,10-11,14H2,1-2H3,(H,31,37)
InChIKeyLVQNUVFOHHDTLO-UHFFFAOYSA-N
MW675.45 g/mol
LogP2.93
Rot. Bonds9

About 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

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 (PubChem CID 135336317) has the molecular formula C28H27FIN5O6 and a molecular weight of 675.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135336317
Molecular FormulaC28H27FIN5O6
Molecular Weight675.45 g/mol
Exact Mass675.10
IUPAC NameN-[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
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)COCCO)c3)c12
InChIInChI=1S/C28H27FIN5O6/c1-15-24-23(25(33(2)26(15)38)32-21-9-6-16(30)12-20(21)29)27(39)35(18-7-8-18)28(40)34(24)19-5-3-4-17(13-19)31-22(37)14-41-11-10-36/h3-6,9,12-13,18,32,36H,7-8,10-11,14H2,1-2H3,(H,31,37)
InChIKeyLVQNUVFOHHDTLO-UHFFFAOYSA-N
XLogP2.93
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.45
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=O)COCCO)c3)c12.
What is the InChIKey of 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?
The InChIKey is LVQNUVFOHHDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FIN5O6/c1-15-24-23(25(33(2)26(15)38)32-21-9-6-16(30)12-20(21)29)27(39)35(18-7-8-18)28(40)34(24)19-5-3-4-17(13-19)31-22(37)14-41-11-10-36/h3-6,9,12-13,18,32,36H,7-8,10-11,14H2,1-2H3,(H,31,37).
What are the key properties of 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?
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 has a molecular weight of 675.45 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135336317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).