(3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one

C28H28FN7O3 — CID 164514645

IUPAC(3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one
SMILESCOc1cc([C@@H]2CCN(C)C2=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C28H28FN7O3/c1-14-18(12-32-26-25(14)31-7-9-39-26)17-11-21-19(24(30)23(17)29)13-33-28(35-21)34-20-5-4-15(10-22(20)38-3)16-6-8-36(2)27(16)37/h4-5,10-13,16,31H,6-9,30H2,1-3H3,(H,33,34,35)/t16-/m0/s1
InChIKeyFBJLNOHXXPOQLZ-INIZCTEOSA-N
MW529.58 g/mol
LogP4.22
Rot. Bonds5

About (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one

(3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one (PubChem CID 164514645) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one
PubChem CID164514645
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name(3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one
SMILESCOc1cc([C@@H]2CCN(C)C2=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C28H28FN7O3/c1-14-18(12-32-26-25(14)31-7-9-39-26)17-11-21-19(24(30)23(17)29)13-33-28(35-21)34-20-5-4-15(10-22(20)38-3)16-6-8-36(2)27(16)37/h4-5,10-13,16,31H,6-9,30H2,1-3H3,(H,33,34,35)/t16-/m0/s1
InChIKeyFBJLNOHXXPOQLZ-INIZCTEOSA-N
XLogP4.22
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Mnk/pim-IN-1
CID 150237192
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514640
2-amino-N-[dideuterio-[6-[dideuterio-[5-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide
CID 122445009
2-amino-8-methoxy-N-[[6-(pyridin-3-ylmethyl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
CID 122485358
US8653087, III-146
CID 68035842
US8653087, III-148
CID 68035844
US8653087, III-149
CID 68035845
US8653087, III-304
CID 68036058
US8653087, III-523
CID 68036347
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
2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N,N-dimethylacetamide
CID 163290728
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]-3-methoxy-N-methylbenzamide
CID 163290748

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one (CID 164514645) is (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one is COc1cc([C@@H]2CCN(C)C2=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1.
What is the InChIKey of (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one?
The InChIKey is FBJLNOHXXPOQLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-14-18(12-32-26-25(14)31-7-9-39-26)17-11-21-19(24(30)23(17)29)13-33-28(35-21)34-20-5-4-15(10-22(20)38-3)16-6-8-36(2)27(16)37/h4-5,10-13,16,31H,6-9,30H2,1-3H3,(H,33,34,35)/t16-/m0/s1.
What are the key properties of (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one?
(3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one has a molecular weight of 529.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[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]-3-methoxyphenyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 164514645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).