7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one

C23H23FN6O5 — CID 123665831

IUPAC7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C3(CC3)CO4)n2)cc(OC)c1OC
InChIInChI=1S/C23H23FN6O5/c1-32-15-8-12(9-16(33-2)18(15)34-3)26-22-25-10-13(24)19(30-22)27-17-5-4-14-20(28-17)29-21(31)23(6-7-23)11-35-14/h4-5,8-10H,6-7,11H2,1-3H3,(H3,25,26,27,28,29,30,31)
InChIKeyBKQRTJVZMCVRNX-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.63
Rot. Bonds7

About 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one

7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one (PubChem CID 123665831) has the molecular formula C23H23FN6O5 and a molecular weight of 482.47 g/mol. Its IUPAC name is 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
PubChem CID123665831
Molecular FormulaC23H23FN6O5
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C3(CC3)CO4)n2)cc(OC)c1OC
InChIInChI=1S/C23H23FN6O5/c1-32-15-8-12(9-16(33-2)18(15)34-3)26-22-25-10-13(24)19(30-22)27-17-5-4-14-20(28-17)29-21(31)23(6-7-23)11-35-14/h4-5,8-10H,6-7,11H2,1-3H3,(H3,25,26,27,28,29,30,31)
InChIKeyBKQRTJVZMCVRNX-UHFFFAOYSA-N
XLogP3.63
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-dideuterio-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372272
6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58109009
6-[[6-deuterio-5-fluoro-2-[3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-bis(trideuteriomethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372534
6-[[5-fluoro-2-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53477301
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 143265872
6-[[5-ethyl-3-fluoro-6-(3,4,5-trimethoxyanilino)-2-pyridinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123706585
6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
CID 69176135
[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphite
CID 134377958
4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 166956850
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate
CID 175475589

Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one (CID 123665831) is 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C3(CC3)CO4)n2)cc(OC)c1OC.
What is the InChIKey of 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one?
The InChIKey is BKQRTJVZMCVRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O5/c1-32-15-8-12(9-16(33-2)18(15)34-3)26-22-25-10-13(24)19(30-22)27-17-5-4-14-20(28-17)29-21(31)23(6-7-23)11-35-14/h4-5,8-10H,6-7,11H2,1-3H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one?
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one has a molecular weight of 482.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 123665831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).