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

C26H27FN6O3S — CID 164514710

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(=O)(=O)C(C)C)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27FN6O3S/c1-14(2)37(34,35)13-16-4-6-17(7-5-16)32-26-31-12-20-21(33-26)10-18(22(27)23(20)28)19-11-30-25-24(15(19)3)29-8-9-36-25/h4-7,10-12,14,29H,8-9,13,28H2,1-3H3,(H,31,32,33)
InChIKeyYZPHIOCBSAZTND-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.59
Rot. Bonds6

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (PubChem CID 164514710) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-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-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
PubChem CID164514710
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(=O)(=O)C(C)C)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H27FN6O3S/c1-14(2)37(34,35)13-16-4-6-17(7-5-16)32-26-31-12-20-21(33-26)10-18(22(27)23(20)28)19-11-30-25-24(15(19)3)29-8-9-36-25/h4-7,10-12,14,29H,8-9,13,28H2,1-3H3,(H,31,32,33)
InChIKeyYZPHIOCBSAZTND-UHFFFAOYSA-N
XLogP4.59
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (CID 164514710) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[4-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc(CS(=O)(=O)C(C)C)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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The InChIKey is YZPHIOCBSAZTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-14(2)37(34,35)13-16-4-6-17(7-5-16)32-26-31-12-20-21(33-26)10-18(22(27)23(20)28)19-11-30-25-24(15(19)3)29-8-9-36-25/h4-7,10-12,14,29H,8-9,13,28H2,1-3H3,(H,31,32,33).
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-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine has a molecular weight of 522.61 g/mol, XLogP of 4.59, 6 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-(propan-2-ylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).