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

C26H25F2N7O — CID 164514649

IUPAC6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4cc5c(cc4F)CCN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H25F2N7O/c1-13-17(10-31-25-24(13)30-4-6-36-25)16-9-20-18(23(29)22(16)28)11-32-26(33-20)34-21-8-15-12-35(2)5-3-14(15)7-19(21)27/h7-11,30H,3-6,12,29H2,1-2H3,(H,32,33,34)
InChIKeyZCBWHLOLNBNXEX-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.40
Rot. Bonds3

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

6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514649) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514649
Molecular FormulaC26H25F2N7O
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4cc5c(cc4F)CCN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H25F2N7O/c1-13-17(10-31-25-24(13)30-4-6-36-25)16-9-20-18(23(29)22(16)28)11-32-26(33-20)34-21-8-15-12-35(2)5-3-14(15)7-19(21)27/h7-11,30H,3-6,12,29H2,1-2H3,(H,32,33,34)
InChIKeyZCBWHLOLNBNXEX-UHFFFAOYSA-N
XLogP4.40
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514649) is 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-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 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4cc5c(cc4F)CCN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is ZCBWHLOLNBNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-13-17(10-31-25-24(13)30-4-6-36-25)16-9-20-18(23(29)22(16)28)11-32-26(33-20)34-21-8-15-12-35(2)5-3-14(15)7-19(21)27/h7-11,30H,3-6,12,29H2,1-2H3,(H,32,33,34).
What are the key properties of 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-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 489.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-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 164514649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).