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

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

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine (PubChem CID 164514652) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine.

Molecular Properties

Compound Name	6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine
PubChem CID	164514652
Molecular Formula	C25H25FN6O3S
Molecular Weight	508.58 g/mol
Exact Mass	508.17
IUPAC Name	6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine
SMILES	Cc1c(-c2cc3nc(Nc4ccc([C@H](C)S(C)(=O)=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C25H25FN6O3S/c1-13-18(11-29-24-23(13)28-8-9-35-24)17-10-20-19(22(27)21(17)26)12-30-25(32-20)31-16-6-4-15(5-7-16)14(2)36(3,33)34/h4-7,10-12,14,28H,8-9,27H2,1-3H3,(H,30,31,32)/t14-/m0/s1
InChIKey	PTNYRHMKWHKOBI-AWEZNQCLSA-N
XLogP	4.38
TPSA	132.12 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine (CID 164514652) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc([C@H](C)S(C)(=O)=O)cc4)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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine?

The InChIKey is PTNYRHMKWHKOBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-13-18(11-29-24-23(13)28-8-9-35-24)17-10-20-19(22(27)21(17)26)12-30-25(32-20)31-16-6-4-15(5-7-16)14(2)36(3,33)34/h4-7,10-12,14,28H,8-9,27H2,1-3H3,(H,30,31,32)/t14-/m0/s1.

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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine?

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine has a molecular weight of 508.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).