methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate

C26H22FN5O3 — CID 86627836

IUPACmethyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C26H22FN5O3/c1-16(26(33)34-2)35-23-8-4-7-21-24(23)25(29-15-28-21)31-20-9-10-22-18(12-20)13-30-32(22)14-17-5-3-6-19(27)11-17/h3-13,15-16H,14H2,1-2H3,(H,28,29,31)/t16-/m0/s1
InChIKeyBJQGCZXSNMUGOM-INIZCTEOSA-N
MW471.49 g/mol
LogP4.85
Rot. Bonds7

About methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate

methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate (PubChem CID 86627836) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate
PubChem CID86627836
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Namemethyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C26H22FN5O3/c1-16(26(33)34-2)35-23-8-4-7-21-24(23)25(29-15-28-21)31-20-9-10-22-18(12-20)13-30-32(22)14-17-5-3-6-19(27)11-17/h3-13,15-16H,14H2,1-2H3,(H,28,29,31)/t16-/m0/s1
InChIKeyBJQGCZXSNMUGOM-INIZCTEOSA-N
XLogP4.85
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate (CID 86627836) is methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate is COC(=O)[C@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate?
The InChIKey is BJQGCZXSNMUGOM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-16(26(33)34-2)35-23-8-4-7-21-24(23)25(29-15-28-21)31-20-9-10-22-18(12-20)13-30-32(22)14-17-5-3-6-19(27)11-17/h3-13,15-16H,14H2,1-2H3,(H,28,29,31)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate?
methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate has a molecular weight of 471.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxypropanoate is sourced from PubChem (CID 86627836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).