1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide

C30H32FN7O2 — CID 163290820

About 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide

1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 163290820) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide
• PubChem CID: 163290820
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide
• SMILES: CNC(=O)C1(c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CCCCC1
• InChI: InChI=1S/C30H32FN7O2/c1-17-21(15-35-27-26(17)34-12-13-40-27)20-14-23-22(25(32)24(20)31)16-36-29(38-23)37-19-8-6-18(7-9-19)30(28(39)33-2)10-4-3-5-11-30/h6-9,14-16,34H,3-5,10-13,32H2,1-2H3,(H,33,39)(H,36,37,38)
• InChIKey: DLKIYUFJTYEYJU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide (CID 163290820) is 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1(c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CCCCC1.

What is the InChIKey of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide?

The InChIKey is DLKIYUFJTYEYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-17-21(15-35-27-26(17)34-12-13-40-27)20-14-23-22(25(32)24(20)31)16-36-29(38-23)37-19-8-6-18(7-9-19)30(28(39)33-2)10-4-3-5-11-30/h6-9,14-16,34H,3-5,10-13,32H2,1-2H3,(H,33,39)(H,36,37,38).

What are the key properties of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide?

1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 163290820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).