N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide

C22H20F2N6O2 — CID 130449722

IUPACN-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(CNC=O)c(N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C22H20F2N6O2/c1-2-32-14-7-17(23)16(18(24)8-14)11-30-19-6-4-3-5-15(19)20(29-30)22-27-10-13(9-26-12-31)21(25)28-22/h3-8,10,12H,2,9,11H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyUYVROKOVZRTPEQ-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.05
Rot. Bonds8

About N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide

N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide (PubChem CID 130449722) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide
PubChem CID130449722
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC NameN-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(CNC=O)c(N)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C22H20F2N6O2/c1-2-32-14-7-17(23)16(18(24)8-14)11-30-19-6-4-3-5-15(19)20(29-30)22-27-10-13(9-26-12-31)21(25)28-22/h3-8,10,12H,2,9,11H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyUYVROKOVZRTPEQ-UHFFFAOYSA-N
XLogP3.05
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine
CID 118974869
5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidine-4,6-diamine
CID 140702516
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
CID 137254613
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618
N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 118972273
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
3-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(5-fluoro-2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]oxypropan-1-ol
CID 118961949
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137222536
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide?
The IUPAC name of N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide (CID 130449722) is N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide.
What is the SMILES notation for N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide?
The canonical SMILES for N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide is CCOc1cc(F)c(Cn2nc(-c3ncc(CNC=O)c(N)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide?
The InChIKey is UYVROKOVZRTPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-2-32-14-7-17(23)16(18(24)8-14)11-30-19-6-4-3-5-15(19)20(29-30)22-27-10-13(9-26-12-31)21(25)28-22/h3-8,10,12H,2,9,11H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide?
N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide has a molecular weight of 438.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide is sourced from PubChem (CID 130449722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).