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

C21H18FN7O — CID 164514620

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4cccnc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H18FN7O/c1-11-14(9-26-20-19(11)25-5-6-30-20)13-7-16-15(18(23)17(13)22)10-27-21(29-16)28-12-3-2-4-24-8-12/h2-4,7-10,25H,5-6,23H2,1H3,(H,27,28,29)
InChIKeyQEAHDBIVYHPKMT-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.66
Rot. Bonds3

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

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine (PubChem CID 164514620) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine
PubChem CID164514620
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4cccnc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H18FN7O/c1-11-14(9-26-20-19(11)25-5-6-30-20)13-7-16-15(18(23)17(13)22)10-27-21(29-16)28-12-3-2-4-24-8-12/h2-4,7-10,25H,5-6,23H2,1H3,(H,27,28,29)
InChIKeyQEAHDBIVYHPKMT-UHFFFAOYSA-N
XLogP3.66
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
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 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine (CID 164514620) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4cccnc4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine?
The InChIKey is QEAHDBIVYHPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/c1-11-14(9-26-20-19(11)25-5-6-30-20)13-7-16-15(18(23)17(13)22)10-27-21(29-16)28-12-3-2-4-24-8-12/h2-4,7-10,25H,5-6,23H2,1H3,(H,27,28,29).
What are the key properties of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine has a molecular weight of 403.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine is sourced from PubChem (CID 164514620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).