7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one

C27H28ClFN6O2 — CID 90212910

IUPAC7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one
SMILESCCON1C(=O)C(c2c(F)cccc2Cl)=CCc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H28ClFN6O2/c1-3-37-35-25-18(7-12-21(26(35)36)24-22(28)5-4-6-23(24)29)17-30-27(32-25)31-19-8-10-20(11-9-19)34-15-13-33(2)14-16-34/h4-6,8-12,17H,3,7,13-16H2,1-2H3,(H,30,31,32)
InChIKeyOJKATQBGCUHICL-UHFFFAOYSA-N
MW523.01 g/mol
LogP4.69
Rot. Bonds6

About 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one

7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one (PubChem CID 90212910) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one
PubChem CID90212910
Molecular FormulaC27H28ClFN6O2
Molecular Weight523.01 g/mol
Exact Mass522.19
IUPAC Name7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one
SMILESCCON1C(=O)C(c2c(F)cccc2Cl)=CCc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H28ClFN6O2/c1-3-37-35-25-18(7-12-21(26(35)36)24-22(28)5-4-6-23(24)29)17-30-27(32-25)31-19-8-10-20(11-9-19)34-15-13-33(2)14-16-34/h4-6,8-12,17H,3,7,13-16H2,1-2H3,(H,30,31,32)
InChIKeyOJKATQBGCUHICL-UHFFFAOYSA-N
XLogP4.69
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloro-6-fluorophenyl)-2-[4-[2-(dimethylamino)ethoxy]anilino]-9-methoxy-5H-pyrimido[4,5-b]azepin-8-one
CID 90213022
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
CID 169085677
4-[(4-chloro-3-ethoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 152845460
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701100
5-fluoro-4-imidazol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383489
7-(2-chloro-6-fluorophenyl)-12-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503161

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one (CID 90212910) is 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one is CCON1C(=O)C(c2c(F)cccc2Cl)=CCc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one?
The InChIKey is OJKATQBGCUHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-3-37-35-25-18(7-12-21(26(35)36)24-22(28)5-4-6-23(24)29)17-30-27(32-25)31-19-8-10-20(11-9-19)34-15-13-33(2)14-16-34/h4-6,8-12,17H,3,7,13-16H2,1-2H3,(H,30,31,32).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one?
7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one has a molecular weight of 523.01 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-9-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrimido[4,5-b]azepin-8-one is sourced from PubChem (CID 90212910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).