4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol

C25H40FN5O3 — CID 176951389

IUPAC4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol
SMILESCCOc1nc(N2CCOCC(C)C2)c2cnc(C)c(C)c2n1.CO.FC1CC2CCCN2C1
InChIInChI=1S/C17H24N4O2.C7H12FN.CH4O/c1-5-23-17-19-15-12(3)13(4)18-8-14(15)16(20-17)21-6-7-22-10-11(2)9-21;8-6-4-7-2-1-3-9(7)5-6;1-2/h8,11H,5-7,9-10H2,1-4H3;6-7H,1-5H2;2H,1H3
InChIKeyZXWFSBNYNAWRRY-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.31
Rot. Bonds3

About 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol

4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol (PubChem CID 176951389) has the molecular formula C25H40FN5O3 and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol.

Molecular Properties

Compound Name4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol
PubChem CID176951389
Molecular FormulaC25H40FN5O3
Molecular Weight477.63 g/mol
Exact Mass477.31
IUPAC Name4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol
SMILESCCOc1nc(N2CCOCC(C)C2)c2cnc(C)c(C)c2n1.CO.FC1CC2CCCN2C1
InChIInChI=1S/C17H24N4O2.C7H12FN.CH4O/c1-5-23-17-19-15-12(3)13(4)18-8-14(15)16(20-17)21-6-7-22-10-11(2)9-21;8-6-4-7-2-1-3-9(7)5-6;1-2/h8,11H,5-7,9-10H2,1-4H3;6-7H,1-5H2;2H,1H3
InChIKeyZXWFSBNYNAWRRY-UHFFFAOYSA-N
XLogP3.31
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol with MolForge

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Related Compounds

4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 176951390
4-chloro-6-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177158417
2-amino-7-fluoro-4-[8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767495
5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785922
2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176951437
7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167468415
4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
CID 170956463
acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169127896
acetonitrile;7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577123
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993
acetonitrile;(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169127856
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[8-fluoro-5-methoxy-7-methyl-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethanediol
CID 176950900

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol?
The IUPAC name of 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol (CID 176951389) is 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol.
What is the SMILES notation for 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol?
The canonical SMILES for 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol is CCOc1nc(N2CCOCC(C)C2)c2cnc(C)c(C)c2n1.CO.FC1CC2CCCN2C1.
What is the InChIKey of 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol?
The InChIKey is ZXWFSBNYNAWRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C7H12FN.CH4O/c1-5-23-17-19-15-12(3)13(4)18-8-14(15)16(20-17)21-6-7-22-10-11(2)9-21;8-6-4-7-2-1-3-9(7)5-6;1-2/h8,11H,5-7,9-10H2,1-4H3;6-7H,1-5H2;2H,1H3.
What are the key properties of 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol?
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol has a molecular weight of 477.63 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol is sourced from PubChem (CID 176951389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).