2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

C21H21FN8O — CID 164607693

IUPAC2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1nn(C)cc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C21H21FN8O/c1-10-13(7-25-20-19(10)24-4-5-31-20)12-6-15-14(18(23)17(12)22)8-26-21(27-15)28-16-9-30(3)29-11(16)2/h6-9,24H,4-5,23H2,1-3H3,(H,26,27,28)
InChIKeyLNFKMBHYJSZHMN-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.31
Rot. Bonds3

About 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164607693) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164607693
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1nn(C)cc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C21H21FN8O/c1-10-13(7-25-20-19(10)24-4-5-31-20)12-6-15-14(18(23)17(12)22)8-26-21(27-15)28-16-9-30(3)29-11(16)2/h6-9,24H,4-5,23H2,1-3H3,(H,26,27,28)
InChIKeyLNFKMBHYJSZHMN-UHFFFAOYSA-N
XLogP3.31
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164607693) is 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1nn(C)cc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1.
What is the InChIKey of 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is LNFKMBHYJSZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-10-13(7-25-20-19(10)24-4-5-31-20)12-6-15-14(18(23)17(12)22)8-26-21(27-15)28-16-9-30(3)29-11(16)2/h6-9,24H,4-5,23H2,1-3H3,(H,26,27,28).
What are the key properties of 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 420.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-dimethylpyrazol-4-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164607693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).