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-methylcyclopropane-1-carboxamide

C27H26FN7O2 — CID 163290721

IUPAC1-[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-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CC1
InChIInChI=1S/C27H26FN7O2/c1-14-18(12-32-24-23(14)31-9-10-37-24)17-11-20-19(22(29)21(17)28)13-33-26(35-20)34-16-5-3-15(4-6-16)27(7-8-27)25(36)30-2/h3-6,11-13,31H,7-10,29H2,1-2H3,(H,30,36)(H,33,34,35)
InChIKeyNGUJBTQEGVLQIH-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.05
Rot. Bonds5

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-methylcyclopropane-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-methylcyclopropane-1-carboxamide (PubChem CID 163290721) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 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-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[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-methylcyclopropane-1-carboxamide
PubChem CID163290721
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name1-[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-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CC1
InChIInChI=1S/C27H26FN7O2/c1-14-18(12-32-24-23(14)31-9-10-37-24)17-11-20-19(22(29)21(17)28)13-33-26(35-20)34-16-5-3-15(4-6-16)27(7-8-27)25(36)30-2/h3-6,11-13,31H,7-10,29H2,1-2H3,(H,30,36)(H,33,34,35)
InChIKeyNGUJBTQEGVLQIH-UHFFFAOYSA-N
XLogP4.05
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-methylcyclopropane-1-carboxamide with MolForge

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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-methylcyclopropane-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-methylcyclopropane-1-carboxamide (CID 163290721) 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-methylcyclopropane-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-methylcyclopropane-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-methylcyclopropane-1-carboxamide is CNC(=O)C1(c2ccc(Nc3ncc4c(N)c(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CC1.
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-methylcyclopropane-1-carboxamide?
The InChIKey is NGUJBTQEGVLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-14-18(12-32-24-23(14)31-9-10-37-24)17-11-20-19(22(29)21(17)28)13-33-26(35-20)34-16-5-3-15(4-6-16)27(7-8-27)25(36)30-2/h3-6,11-13,31H,7-10,29H2,1-2H3,(H,30,36)(H,33,34,35).
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-methylcyclopropane-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-methylcyclopropane-1-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.05, 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-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 163290721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).