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

C26H26FN7O — CID 164514711

IUPAC6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CCN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H26FN7O/c1-14-19(11-30-25-24(14)29-6-8-35-25)18-10-21-20(23(28)22(18)27)12-31-26(33-21)32-17-4-3-16-13-34(2)7-5-15(16)9-17/h3-4,9-12,29H,5-8,13,28H2,1-2H3,(H,31,32,33)
InChIKeyCCWIZDHGCDAULC-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.26
Rot. Bonds3

About 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514711) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514711
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CCN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H26FN7O/c1-14-19(11-30-25-24(14)29-6-8-35-25)18-10-21-20(23(28)22(18)27)12-31-26(33-21)32-17-4-3-16-13-34(2)7-5-15(16)9-17/h3-4,9-12,29H,5-8,13,28H2,1-2H3,(H,31,32,33)
InChIKeyCCWIZDHGCDAULC-UHFFFAOYSA-N
XLogP4.26
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.26
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-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514711) is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CCN(C)C5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is CCWIZDHGCDAULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-14-19(11-30-25-24(14)29-6-8-35-25)18-10-21-20(23(28)22(18)27)12-31-26(33-21)32-17-4-3-16-13-34(2)7-5-15(16)9-17/h3-4,9-12,29H,5-8,13,28H2,1-2H3,(H,31,32,33).
What are the key properties of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 471.54 g/mol, XLogP of 4.26, 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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 164514711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).