N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide

C27H26FN7O2 — CID 164514622

IUPACN-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCC(=O)N[C@H]1CCc2cc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)ccc21
InChIInChI=1S/C27H26FN7O2/c1-13-19(11-31-26-25(13)30-7-8-37-26)18-10-22-20(24(29)23(18)28)12-32-27(35-22)34-16-4-5-17-15(9-16)3-6-21(17)33-14(2)36/h4-5,9-12,21,30H,3,6-8,29H2,1-2H3,(H,33,36)(H,32,34,35)/t21-/m0/s1
InChIKeyGIEBPDXYEYJHPC-NRFANRHFSA-N
MW499.55 g/mol
LogP4.39
Rot. Bonds4

About N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide

N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide (PubChem CID 164514622) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide
PubChem CID164514622
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC NameN-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide
SMILESCC(=O)N[C@H]1CCc2cc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)ccc21
InChIInChI=1S/C27H26FN7O2/c1-13-19(11-31-26-25(13)30-7-8-37-26)18-10-22-20(24(29)23(18)28)12-32-27(35-22)34-16-4-5-17-15(9-16)3-6-21(17)33-14(2)36/h4-5,9-12,21,30H,3,6-8,29H2,1-2H3,(H,33,36)(H,32,34,35)/t21-/m0/s1
InChIKeyGIEBPDXYEYJHPC-NRFANRHFSA-N
XLogP4.39
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide?
The IUPAC name of N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide (CID 164514622) is N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide?
The canonical SMILES for N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide is CC(=O)N[C@H]1CCc2cc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)ccc21.
What is the InChIKey of N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide?
The InChIKey is GIEBPDXYEYJHPC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-13-19(11-31-26-25(13)30-7-8-37-26)18-10-22-20(24(29)23(18)28)12-32-27(35-22)34-16-4-5-17-15(9-16)3-6-21(17)33-14(2)36/h4-5,9-12,21,30H,3,6-8,29H2,1-2H3,(H,33,36)(H,32,34,35)/t21-/m0/s1.
What are the key properties of N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide?
N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide has a molecular weight of 499.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetamide is sourced from PubChem (CID 164514622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).