7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one

C41H33F2N9O3 — CID 123414913

IUPAC7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESC=Cc1ncn(Cc2ccc(-c3ccnc(N(C)Cc4cnc5c(=O)n(Cc6ccc(-c7ccnc(OC)c7)cc6F)cnc5c4)c3)cc2F)c(=O)c1N=C
InChIInChI=1S/C41H33F2N9O3/c1-5-34-38(44-2)40(53)51(23-48-34)21-30-8-6-26(15-32(30)42)28-10-12-45-36(17-28)50(3)20-25-14-35-39(47-19-25)41(54)52(24-49-35)22-31-9-7-27(16-33(31)43)29-11-13-46-37(18-29)55-4/h5-19,23-24H,1-2,20-22H2,3-4H3
InChIKeyIIGHFSUGIZTXAI-UHFFFAOYSA-N
MW737.77 g/mol
LogP6.47
Rot. Bonds12

About 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one

7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 123414913) has the molecular formula C41H33F2N9O3 and a molecular weight of 737.77 g/mol. Its IUPAC name is 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID123414913
Molecular FormulaC41H33F2N9O3
Molecular Weight737.77 g/mol
Exact Mass737.27
IUPAC Name7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESC=Cc1ncn(Cc2ccc(-c3ccnc(N(C)Cc4cnc5c(=O)n(Cc6ccc(-c7ccnc(OC)c7)cc6F)cnc5c4)c3)cc2F)c(=O)c1N=C
InChIInChI=1S/C41H33F2N9O3/c1-5-34-38(44-2)40(53)51(23-48-34)21-30-8-6-26(15-32(30)42)28-10-12-45-36(17-28)50(3)20-25-14-35-39(47-19-25)41(54)52(24-49-35)22-31-9-7-27(16-33(31)43)29-11-13-46-37(18-29)55-4/h5-19,23-24H,1-2,20-22H2,3-4H3
InChIKeyIIGHFSUGIZTXAI-UHFFFAOYSA-N
XLogP6.47
TPSA133.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.77
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Dipyridodiazepinone deriv. 56
CID 463576
3-amino-N-[4-(2-amino-6-methoxy-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68184638
Dipyridodiazepinone deriv. 60
CID 463579
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883301
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropteridin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883302
3-amino-N-(3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl)-6-(6-methoxy-3-(trifluoromethyl)pyridin-2-yl)pyrazine-2-carboxamide
CID 118875823
(2-(4-Methoxyphenyl)quinolin-4-yl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 3245904
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropteridin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethoxy)phenyl)acetamide
CID 44426726
3-[6-(4-Methylpiperidin-1-yl)-3-pyridinyl]-8-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 137640360
3-[[4-(6-methoxy-3-pyridinyl)-2-pyridinyl]amino]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 168298544
11-Ethyl-2-(6-methoxypyridin-3-yl)-5-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one
CID 463192
US9656988, Example 163
CID 118114677

Frequently Asked Questions

What is the IUPAC name of 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one (CID 123414913) is 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one is C=Cc1ncn(Cc2ccc(-c3ccnc(N(C)Cc4cnc5c(=O)n(Cc6ccc(-c7ccnc(OC)c7)cc6F)cnc5c4)c3)cc2F)c(=O)c1N=C.
What is the InChIKey of 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is IIGHFSUGIZTXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F2N9O3/c1-5-34-38(44-2)40(53)51(23-48-34)21-30-8-6-26(15-32(30)42)28-10-12-45-36(17-28)50(3)20-25-14-35-39(47-19-25)41(54)52(24-49-35)22-31-9-7-27(16-33(31)43)29-11-13-46-37(18-29)55-4/h5-19,23-24H,1-2,20-22H2,3-4H3.
What are the key properties of 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?
7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 737.77 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[4-[4-[[4-ethenyl-5-(methylideneamino)-6-oxopyrimidin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-methylamino]methyl]-3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 123414913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).