2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine

C22H21F2N5O3 — CID 118974869

IUPAC2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine
SMILESCOCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C22H21F2N5O3/c1-30-7-8-32-13-9-16(23)15(17(24)10-13)12-29-18-6-4-3-5-14(18)20(28-29)22-26-11-19(31-2)21(25)27-22/h3-6,9-11H,7-8,12H2,1-2H3,(H2,25,26,27)
InChIKeyJLTLWTKEZQZRMM-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.44
Rot. Bonds8

About 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine

2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine (PubChem CID 118974869) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine
PubChem CID118974869
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine
SMILESCOCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C22H21F2N5O3/c1-30-7-8-32-13-9-16(23)15(17(24)10-13)12-29-18-6-4-3-5-14(18)20(28-29)22-26-11-19(31-2)21(25)27-22/h3-6,9-11H,7-8,12H2,1-2H3,(H2,25,26,27)
InChIKeyJLTLWTKEZQZRMM-UHFFFAOYSA-N
XLogP3.44
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 130449801
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-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide
CID 130449722
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 118962676
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618
5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine
CID 140702516
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-5-methoxypyrimidin-4-amine
CID 90012678
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine?
The IUPAC name of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine (CID 118974869) is 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine.
What is the SMILES notation for 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine?
The canonical SMILES for 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine is COCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(N)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine?
The InChIKey is JLTLWTKEZQZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-30-7-8-32-13-9-16(23)15(17(24)10-13)12-29-18-6-4-3-5-14(18)20(28-29)22-26-11-19(31-2)21(25)27-22/h3-6,9-11H,7-8,12H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine?
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine has a molecular weight of 441.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 118974869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).