tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate

C26H27Cl2FN6O3 — CID 167442213

IUPACtert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1Cc1ccc2[nH]nc(Nc3cc(Cl)nc(Cl)n3)c2c1
InChIInChI=1S/C26H27Cl2FN6O3/c1-14(13-30-25(36)38-26(2,3)4)37-20-8-6-17(29)11-16(20)9-15-5-7-19-18(10-15)23(35-34-19)32-22-12-21(27)31-24(28)33-22/h5-8,10-12,14H,9,13H2,1-4H3,(H,30,36)(H2,31,32,33,34,35)
InChIKeyFGVRWGJAVZSCTE-UHFFFAOYSA-N
MW561.45 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate

tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate (PubChem CID 167442213) has the molecular formula C26H27Cl2FN6O3 and a molecular weight of 561.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate
PubChem CID167442213
Molecular FormulaC26H27Cl2FN6O3
Molecular Weight561.45 g/mol
Exact Mass560.15
IUPAC Nametert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1Cc1ccc2[nH]nc(Nc3cc(Cl)nc(Cl)n3)c2c1
InChIInChI=1S/C26H27Cl2FN6O3/c1-14(13-30-25(36)38-26(2,3)4)37-20-8-6-17(29)11-16(20)9-15-5-7-19-18(10-15)23(35-34-19)32-22-12-21(27)31-24(28)33-22/h5-8,10-12,14H,9,13H2,1-4H3,(H,30,36)(H2,31,32,33,34,35)
InChIKeyFGVRWGJAVZSCTE-UHFFFAOYSA-N
XLogP6.43
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate (CID 167442213) is tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1Cc1ccc2[nH]nc(Nc3cc(Cl)nc(Cl)n3)c2c1.
What is the InChIKey of tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate?
The InChIKey is FGVRWGJAVZSCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-14(13-30-25(36)38-26(2,3)4)37-20-8-6-17(29)11-16(20)9-15-5-7-19-18(10-15)23(35-34-19)32-22-12-21(27)31-24(28)33-22/h5-8,10-12,14H,9,13H2,1-4H3,(H,30,36)(H2,31,32,33,34,35).
What are the key properties of tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate?
tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate has a molecular weight of 561.45 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate is sourced from PubChem (CID 167442213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).