2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine

C27H20F2N8OS — CID 118962734

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)cc(-c4nccs4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H20F2N8OS/c1-2-38-16-11-19(28)18(20(29)12-16)14-37-22-6-4-3-5-17(22)25(36-37)26-33-21(27-31-9-10-39-27)13-24(35-26)34-23-7-8-30-15-32-23/h3-13,15H,2,14H2,1H3,(H,30,32,33,34,35)
InChIKeyFQLZIOWWVABOFY-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.88
Rot. Bonds8

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 118962734) has the molecular formula C27H20F2N8OS and a molecular weight of 542.58 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID118962734
Molecular FormulaC27H20F2N8OS
Molecular Weight542.58 g/mol
Exact Mass542.14
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)cc(-c4nccs4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H20F2N8OS/c1-2-38-16-11-19(28)18(20(29)12-16)14-37-22-6-4-3-5-17(22)25(36-37)26-33-21(27-31-9-10-39-27)13-24(35-26)34-23-7-8-30-15-32-23/h3-13,15H,2,14H2,1H3,(H,30,32,33,34,35)
InChIKeyFQLZIOWWVABOFY-UHFFFAOYSA-N
XLogP5.88
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
CID 118877151
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118962567
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
CID 86567950
lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118962597
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 118962701
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(1H-pyrazol-4-yl)pyridin-4-amine
CID 86268507
3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
CID 118972197
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine
CID 140702516

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine (CID 118962734) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)cc(-c4nccs4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is FQLZIOWWVABOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N8OS/c1-2-38-16-11-19(28)18(20(29)12-16)14-37-22-6-4-3-5-17(22)25(36-37)26-33-21(27-31-9-10-39-27)13-24(35-26)34-23-7-8-30-15-32-23/h3-13,15H,2,14H2,1H3,(H,30,32,33,34,35).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 542.58 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 118962734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).