6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine

C26H26FN5O3S — CID 163290753

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(=O)(=O)C(C)C)cc4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C26H26FN5O3S/c1-15(2)36(33,34)14-17-4-6-19(7-5-17)31-26-30-12-18-10-22(27)20(11-23(18)32-26)21-13-29-25-24(16(21)3)28-8-9-35-25/h4-7,10-13,15,28H,8-9,14H2,1-3H3,(H,30,31,32)
InChIKeyMPXPWEKLQNAZER-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.01
Rot. Bonds6

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine (PubChem CID 163290753) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine
PubChem CID163290753
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(=O)(=O)C(C)C)cc4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C26H26FN5O3S/c1-15(2)36(33,34)14-17-4-6-19(7-5-17)31-26-30-12-18-10-22(27)20(11-23(18)32-26)21-13-29-25-24(16(21)3)28-8-9-35-25/h4-7,10-13,15,28H,8-9,14H2,1-3H3,(H,30,31,32)
InChIKeyMPXPWEKLQNAZER-UHFFFAOYSA-N
XLogP5.01
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine with MolForge

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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)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine (CID 163290753) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine is Cc1c(-c2cc3nc(Nc4ccc(CS(=O)(=O)C(C)C)cc4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is MPXPWEKLQNAZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-15(2)36(33,34)14-17-4-6-19(7-5-17)31-26-30-12-18-10-22(27)20(11-23(18)32-26)21-13-29-25-24(16(21)3)28-8-9-35-25/h4-7,10-13,15,28H,8-9,14H2,1-3H3,(H,30,31,32).
What are the key properties of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 507.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 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)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 163290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).