[4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol

C26H26FN5O4 — CID 135268919

IUPAC[4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol
SMILESCOC1=C(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)cnc34)c(F)cc2OC)N=CC=CC1
InChIInChI=1S/C26H26FN5O4/c1-34-21-5-3-4-6-28-25(21)26(33)18-12-17(19(27)13-22(18)35-2)23-24-20(30-15-31-23)11-16(14-29-24)32-7-9-36-10-8-32/h3-4,6,11-15,26,33H,5,7-10H2,1-2H3
InChIKeyKOPVSUOFJPFDQG-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.60
Rot. Bonds6

About [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol

[4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol (PubChem CID 135268919) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol.

Molecular Properties

Compound Name[4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol
PubChem CID135268919
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name[4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol
SMILESCOC1=C(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)cnc34)c(F)cc2OC)N=CC=CC1
InChIInChI=1S/C26H26FN5O4/c1-34-21-5-3-4-6-28-25(21)26(33)18-12-17(19(27)13-22(18)35-2)23-24-20(30-15-31-23)11-16(14-29-24)32-7-9-36-10-8-32/h3-4,6,11-15,26,33H,5,7-10H2,1-2H3
InChIKeyKOPVSUOFJPFDQG-UHFFFAOYSA-N
XLogP3.60
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-fluoro-2-[hydroxy-(6-methoxypyridazin-3-yl)methyl]-4-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenol
CID 137315182
ethane;1-[4-fluoro-2-methyl-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol
CID 144744990
[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 118954836
[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol
CID 144744982
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-pyrazin-2-ylmethanol
CID 118954905
[2-chloro-4-fluoro-5-[7-(1,4-oxazepan-4-yl)quinazolin-4-yl]phenyl]-(1-methyl-2H-pyridin-6-yl)methanol
CID 135268595
[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyridazin-3-yl)methanol
CID 118954974
methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
CID 118954756
6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-methylpyridazin-3-one
CID 118954888
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[4-(hydroxymethyl)-1,3-thiazol-2-yl]methanol
CID 118954746
6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
CID 118954862
[2-methoxy-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(5-methoxypyrimidin-4-yl)methanol
CID 135268970

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol?
The IUPAC name of [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol (CID 135268919) is [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol.
What is the SMILES notation for [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol?
The canonical SMILES for [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol is COC1=C(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)cnc34)c(F)cc2OC)N=CC=CC1.
What is the InChIKey of [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol?
The InChIKey is KOPVSUOFJPFDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-34-21-5-3-4-6-28-25(21)26(33)18-12-17(19(27)13-22(18)35-2)23-24-20(30-15-31-23)11-16(14-29-24)32-7-9-36-10-8-32/h3-4,6,11-15,26,33H,5,7-10H2,1-2H3.
What are the key properties of [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol?
[4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol has a molecular weight of 491.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-methoxy-5-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxy-4H-azepin-2-yl)methanol is sourced from PubChem (CID 135268919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).