N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide

C27H24F2N8O3 — CID 140701618

IUPACN-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(NCNC(=O)c4cnccn4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N8O3/c1-3-40-16-10-19(28)18(20(29)11-16)14-37-22-7-5-4-6-17(22)24(36-37)26-32-13-23(39-2)25(35-26)33-15-34-27(38)21-12-30-8-9-31-21/h4-13H,3,14-15H2,1-2H3,(H,34,38)(H,32,33,35)
InChIKeyDMTCLICHXYWVKU-UHFFFAOYSA-N
MW546.54 g/mol
LogP3.82
Rot. Bonds10

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

N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide (PubChem CID 140701618) has the molecular formula C27H24F2N8O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
PubChem CID140701618
Molecular FormulaC27H24F2N8O3
Molecular Weight546.54 g/mol
Exact Mass546.19
IUPAC NameN-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(NCNC(=O)c4cnccn4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N8O3/c1-3-40-16-10-19(28)18(20(29)11-16)14-37-22-7-5-4-6-17(22)24(36-37)26-32-13-23(39-2)25(35-26)33-15-34-27(38)21-12-30-8-9-31-21/h4-13H,3,14-15H2,1-2H3,(H,34,38)(H,32,33,35)
InChIKeyDMTCLICHXYWVKU-UHFFFAOYSA-N
XLogP3.82
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-9
CID 86580571
US9765058, Example 2-2-10
CID 86580572
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
US10246466, Example 42
CID 118256553
3-amino-5-(4-fluorophenyl)-6-(3-methyl-3H-benzo[d]imidazol-5-yl)-N-((3-(2-(methylamino)ethoxy)pyridin-2-yl) methyl)pyrazine-2-carboxamide
CID 146380580
3-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine-5-carboxamide
CID 76311363
N-[5-(4-methoxyphenyl)-2-phenylpyrazolo[4,3-d]pyrimidin-7-yl]pyridine-4-carboxamide
CID 127036925
7-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
N-[(4-methoxyphenyl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 164612900

Frequently Asked Questions

What is the IUPAC name of N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide (CID 140701618) is N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(NCNC(=O)c4cnccn4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide?
The InChIKey is DMTCLICHXYWVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O3/c1-3-40-16-10-19(28)18(20(29)11-16)14-37-22-7-5-4-6-17(22)24(36-37)26-32-13-23(39-2)25(35-26)33-15-34-27(38)21-12-30-8-9-31-21/h4-13H,3,14-15H2,1-2H3,(H,34,38)(H,32,33,35).
What are the key properties of N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide?
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 140701618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).