[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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

C82H65FN21O6P — CID 167560047

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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESC(#Cc1ccnc(-c2ccnc(N3CCC(c4ccccc4)C3)n2)n1)c1ccc2[nH]ncc2c1.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(COP(=O)(O)O)cc5c4)n3)n1)C2.COc1cccc(C2CCN(c3nccc(-c4nccc(C#Cc5ccc6[nH]ncc6c5)n4)n3)C2)c1
InChIInChI=1S/C28H23N7O.C27H21FN7O5P.C27H21N7/c1-36-24-4-2-3-20(16-24)21-11-14-35(18-21)28-30-13-10-26(33-28)27-29-12-9-23(32-27)7-5-19-6-8-25-22(15-19)17-31-34-25;1-39-22-5-3-18-13-34(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(16-40-41(36,37)38)33-25(20)23(28)11-17;1-2-4-20(5-3-1)21-12-15-34(18-21)27-29-14-11-25(32-27)26-28-13-10-23(31-26)8-6-19-7-9-24-22(16-19)17-30-33-24/h2-4,6,8-10,12-13,15-17,21H,11,14,18H2,1H3,(H,31,34);3,5-12,15H,13-14,16H2,1H3,(H2,36,37,38);1-5,7,9-11,13-14,16-17,21H,12,15,18H2,(H,30,33)
InChIKeyDNKUQDZEWNFKEW-UHFFFAOYSA-N
MW1490.53 g/mol
LogP11.83
Rot. Bonds13

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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

[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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (PubChem CID 167560047) has the molecular formula C82H65FN21O6P and a molecular weight of 1490.53 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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
PubChem CID167560047
Molecular FormulaC82H65FN21O6P
Molecular Weight1490.53 g/mol
Exact Mass1489.51
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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESC(#Cc1ccnc(-c2ccnc(N3CCC(c4ccccc4)C3)n2)n1)c1ccc2[nH]ncc2c1.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(COP(=O)(O)O)cc5c4)n3)n1)C2.COc1cccc(C2CCN(c3nccc(-c4nccc(C#Cc5ccc6[nH]ncc6c5)n4)n3)C2)c1
InChIInChI=1S/C28H23N7O.C27H21FN7O5P.C27H21N7/c1-36-24-4-2-3-20(16-24)21-11-14-35(18-21)28-30-13-10-26(33-28)27-29-12-9-23(32-27)7-5-19-6-8-25-22(15-19)17-31-34-25;1-39-22-5-3-18-13-34(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(16-40-41(36,37)38)33-25(20)23(28)11-17;1-2-4-20(5-3-1)21-12-15-34(18-21)27-29-14-11-25(32-27)26-28-13-10-23(31-26)8-6-19-7-9-24-22(16-19)17-30-33-24/h2-4,6,8-10,12-13,15-17,21H,11,14,18H2,1H3,(H,31,34);3,5-12,15H,13-14,16H2,1H3,(H2,36,37,38);1-5,7,9-11,13-14,16-17,21H,12,15,18H2,(H,30,33)
InChIKeyDNKUQDZEWNFKEW-UHFFFAOYSA-N
XLogP11.83
TPSA324.80 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.53
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole with MolForge

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Related Compounds

N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137088523
[7-Fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-1-yl]methyl dihydrogen phosphate
CID 155590037
5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole
CID 155590045
7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 155590056
3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole
CID 155590058
[7-Fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium
CID 155590073
5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole
CID 155590090
[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
7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 155590162
7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590168
CID 158045216
CID 158045216
5-[2-(cyclopropylmethyl)-5-[3-(trifluoromethyl)phenyl]-3aH-pyrazolo[1,5-c]pyrimidin-8-ium-3-yl]-2-methoxyphenol;2-(1,1-difluoroethyl)-3-(4-fluoro-1H-indazol-5-yl)-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]imidazo[1,2-a]pyrazine;3-fluoro-5-methyl-4-[2-methyl-6-[3-(pentafluoro-lambda6-sulfanyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol;6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxy-3-methylphenyl)-2-propan-2-ylimidazo[1,2-a]pyrazine;3-(4-methoxy-3-methylphenyl)-6-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazine;[2-methoxy-5-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenoxy]-methylphosphinic acid
CID 158320541

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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (CID 167560047) 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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.
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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is C(#Cc1ccnc(-c2ccnc(N3CCC(c4ccccc4)C3)n2)n1)c1ccc2[nH]ncc2c1.COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(COP(=O)(O)O)cc5c4)n3)n1)C2.COc1cccc(C2CCN(c3nccc(-c4nccc(C#Cc5ccc6[nH]ncc6c5)n4)n3)C2)c1.
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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The InChIKey is DNKUQDZEWNFKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O.C27H21FN7O5P.C27H21N7/c1-36-24-4-2-3-20(16-24)21-11-14-35(18-21)28-30-13-10-26(33-28)27-29-12-9-23(32-27)7-5-19-6-8-25-22(15-19)17-31-34-25;1-39-22-5-3-18-13-34(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(16-40-41(36,37)38)33-25(20)23(28)11-17;1-2-4-20(5-3-1)21-12-15-34(18-21)27-29-14-11-25(32-27)26-28-13-10-23(31-26)8-6-19-7-9-24-22(16-19)17-30-33-24/h2-4,6,8-10,12-13,15-17,21H,11,14,18H2,1H3,(H,31,34);3,5-12,15H,13-14,16H2,1H3,(H2,36,37,38);1-5,7,9-11,13-14,16-17,21H,12,15,18H2,(H,30,33).
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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
[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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole has a molecular weight of 1490.53 g/mol, XLogP of 11.83, 13 rotatable bonds, 4 hydrogen bond donors, and 23 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 phosphate;5-[2-[2-[2-[3-(3-methoxyphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;5-[2-[2-[2-(3-phenylpyrrolidin-1-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is sourced from PubChem (CID 167560047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).