4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine

C44H34FN7O2S2 — CID 123277234

IUPAC4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine
SMILESC#CCN(c1cc2ccccc2cn1)c1nc(-c2ccc(OC)c(OCc3cc(C)nc(Nc4nc(-c5ccc(-c6cc(F)ncc6C)cc5)cs4)c3)c2)cs1
InChIInChI=1S/C44H34FN7O2S2/c1-5-16-52(42-20-32-8-6-7-9-34(32)23-47-42)44-50-37(26-56-44)33-14-15-38(53-4)39(19-33)54-24-29-17-28(3)48-41(18-29)51-43-49-36(25-55-43)31-12-10-30(11-13-31)35-21-40(45)46-22-27(35)2/h1,6-15,17-23,25-26H,16,24H2,2-4H3,(H,48,49,51)
InChIKeyIQXPQRLAXFGOMX-UHFFFAOYSA-N
MW775.94 g/mol
LogP10.80
Rot. Bonds12

About 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine

4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 123277234) has the molecular formula C44H34FN7O2S2 and a molecular weight of 775.94 g/mol. Its IUPAC name is 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID123277234
Molecular FormulaC44H34FN7O2S2
Molecular Weight775.94 g/mol
Exact Mass775.22
IUPAC Name4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine
SMILESC#CCN(c1cc2ccccc2cn1)c1nc(-c2ccc(OC)c(OCc3cc(C)nc(Nc4nc(-c5ccc(-c6cc(F)ncc6C)cc5)cs4)c3)c2)cs1
InChIInChI=1S/C44H34FN7O2S2/c1-5-16-52(42-20-32-8-6-7-9-34(32)23-47-42)44-50-37(26-56-44)33-14-15-38(53-4)39(19-33)54-24-29-17-28(3)48-41(18-29)51-43-49-36(25-55-43)31-12-10-30(11-13-31)35-21-40(45)46-22-27(35)2/h1,6-15,17-23,25-26H,16,24H2,2-4H3,(H,48,49,51)
InChIKeyIQXPQRLAXFGOMX-UHFFFAOYSA-N
XLogP10.80
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

[4-(3,4-Dimethoxyphenyl)-thiazol-2-yl]isoquinolin-3-yl-amine
CID 51002784
[4-(3,4-Dimethoxyphenyl)-thiazol-2-yl]-isoquinolin-3-yl-methyl-amine
CID 51002983
N-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-thiazolyl]-2-pyridinamine
CID 17492074
4,6-difluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride
CID 155555741
6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride
CID 155558456
2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 25175959
N-((S)-2-amino-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propyl)-5-(3-fluoroisoquinolin-6-yl)thiazol-2-amine
CID 58488226
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 76801230
(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403662
4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
CID 140570137
4,6-difluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
CID 155555742
6-fluoro-N-[5-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]pentyl]-1,3-benzothiazol-2-amine
CID 155558457

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine (CID 123277234) is 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine is C#CCN(c1cc2ccccc2cn1)c1nc(-c2ccc(OC)c(OCc3cc(C)nc(Nc4nc(-c5ccc(-c6cc(F)ncc6C)cc5)cs4)c3)c2)cs1.
What is the InChIKey of 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is IQXPQRLAXFGOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34FN7O2S2/c1-5-16-52(42-20-32-8-6-7-9-34(32)23-47-42)44-50-37(26-56-44)33-14-15-38(53-4)39(19-33)54-24-29-17-28(3)48-41(18-29)51-43-49-36(25-55-43)31-12-10-30(11-13-31)35-21-40(45)46-22-27(35)2/h1,6-15,17-23,25-26H,16,24H2,2-4H3,(H,48,49,51).
What are the key properties of 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine?
4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 775.94 g/mol, XLogP of 10.80, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-5-methyl-4-pyridinyl)phenyl]-N-[4-[[5-[2-[isoquinolin-3-yl(prop-2-ynyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenoxy]methyl]-6-methyl-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 123277234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).