[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite

C27H21FN7O4P — CID 155590148

IUPAC[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(COP(O)O)cc5c4)n3)n1)C2
InChIInChI=1S/C27H21FN7O4P/c1-38-22-5-3-18-13-34(14-19(18)12-22)27-30-9-7-24(32-27)26-29-8-6-21(31-26)4-2-17-10-20-15-35(16-39-40(36)37)33-25(20)23(28)11-17/h3,5-12,15,36-37H,13-14,16H2,1H3
InChIKeyFRMLZZTVMXPERD-UHFFFAOYSA-N
MW557.48 g/mol
LogP3.54
Rot. Bonds6

About [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite

[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite (PubChem CID 155590148) has the molecular formula C27H21FN7O4P and a molecular weight of 557.48 g/mol. Its IUPAC name is [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite
PubChem CID155590148
Molecular FormulaC27H21FN7O4P
Molecular Weight557.48 g/mol
Exact Mass557.14
IUPAC Name[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(COP(O)O)cc5c4)n3)n1)C2
InChIInChI=1S/C27H21FN7O4P/c1-38-22-5-3-18-13-34(14-19(18)12-22)27-30-9-7-24(32-27)26-29-8-6-21(31-26)4-2-17-10-20-15-35(16-39-40(36)37)33-25(20)23(28)11-17/h3,5-12,15,36-37H,13-14,16H2,1H3
InChIKeyFRMLZZTVMXPERD-UHFFFAOYSA-N
XLogP3.54
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[{2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]pyrimidin-4-yl}(pyridin-4-yl)amino]ethanol
CID 71554487
6-(6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44577751
US10266548, Example 35-1
CID 71554405
US10266548, Example 5-2
CID 89487698
6-(4-Methoxyphenyl)-3-(2-methylindazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 60182390
3-(3,4-Dimethoxyphenyl)-6-(1-methylindazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 162661832
2-(4-Fluorophenyl)-7-(5-methoxy-1-pyrimidin-2-ylindol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 176435901
1-[(2-Fluorophenyl)methyl]-3-[5-(3-methoxyphenyl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine
CID 23548200
1-[(2-Fluorophenyl)methyl]-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine
CID 23548202
2-(2,3-Difluoro-phenyl)-5-[6-(4-methoxy-2-trifluoromethyl-phenyl)-2-methyl-pyridin-3-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 44216906
2-(2-Fluorophenyl)-5-[[6-[4-methoxy-2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]imidazo[4,5-d]pyridazine
CID 44216957
2-(2,3-Difluoro-phenyl)-5-[6-(2-methyl-4-propoxy-phenyl)-pyridin-3-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 44217256

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite?
The IUPAC name of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite (CID 155590148) is [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite.
What is the SMILES notation for [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite?
The canonical SMILES for [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite is COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(COP(O)O)cc5c4)n3)n1)C2.
What is the InChIKey of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite?
The InChIKey is FRMLZZTVMXPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN7O4P/c1-38-22-5-3-18-13-34(14-19(18)12-22)27-30-9-7-24(32-27)26-29-8-6-21(31-26)4-2-17-10-20-15-35(16-39-40(36)37)33-25(20)23(28)11-17/h3,5-12,15,36-37H,13-14,16H2,1H3.
What are the key properties of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite?
[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite has a molecular weight of 557.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 155590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).