7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one

C29H22ClF2N5O2 — CID 135870827

IUPAC7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3ccc(F)cc3-c3ccc(F)cc3Cl)nc(Nc3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C29H22ClF2N5O2/c30-24-14-18(32)1-7-21(24)23-13-17(31)2-8-22(23)25-15-26-27(29(38)34-16-33-26)28(36-25)35-19-3-5-20(6-4-19)37-9-11-39-12-10-37/h1-8,13-16H,9-12H2,(H,35,36)(H,33,34,38)
InChIKeyYTINQNSHDUQJMW-UHFFFAOYSA-N
MW545.98 g/mol
LogP6.16
Rot. Bonds5

About 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one

7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135870827) has the molecular formula C29H22ClF2N5O2 and a molecular weight of 545.98 g/mol. Its IUPAC name is 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID135870827
Molecular FormulaC29H22ClF2N5O2
Molecular Weight545.98 g/mol
Exact Mass545.14
IUPAC Name7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3ccc(F)cc3-c3ccc(F)cc3Cl)nc(Nc3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C29H22ClF2N5O2/c30-24-14-18(32)1-7-21(24)23-13-17(31)2-8-22(23)25-15-26-27(29(38)34-16-33-26)28(36-25)35-19-3-5-20(6-4-19)37-9-11-39-12-10-37/h1-8,13-16H,9-12H2,(H,35,36)(H,33,34,38)
InChIKeyYTINQNSHDUQJMW-UHFFFAOYSA-N
XLogP6.16
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopropyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 44180013
8-(4-morpholin-4-ylanilino)-6-phenyl-2H-2,7-naphthyridin-1-one
CID 44193817
6-(2-chlorophenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094043
5-(2-methoxyethylamino)-3-methyl-7-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923114
7-[3-Fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50924276
3-Methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50924896
3-Methyl-7-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66958757
3-Methyl-7-[4-(2-morpholin-4-ylethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66958767
2-[[3-Methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate
CID 66958898
7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 66958997
5-(1-Methoxypropan-2-ylamino)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959216
5-[2-(Dimethylamino)ethylamino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959276

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one (CID 135870827) is 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]cnc2cc(-c3ccc(F)cc3-c3ccc(F)cc3Cl)nc(Nc3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YTINQNSHDUQJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2N5O2/c30-24-14-18(32)1-7-21(24)23-13-17(31)2-8-22(23)25-15-26-27(29(38)34-16-33-26)28(36-25)35-19-3-5-20(6-4-19)37-9-11-39-12-10-37/h1-8,13-16H,9-12H2,(H,35,36)(H,33,34,38).
What are the key properties of 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one?
7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 545.98 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135870827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).