8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H29IN8O2 — CID 89404469

IUPAC8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C29H29IN8O2/c1-3-38-26-21(15-25(28(38)39)24-9-4-19(14-20(24)16-30)27-35-32-18-40-27)17-31-29(34-26)33-22-5-7-23(8-6-22)37-12-10-36(2)11-13-37/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3,(H,31,33,34)
InChIKeyZDKQGLNXUIVRBS-UHFFFAOYSA-N
MW648.51 g/mol
LogP4.96
Rot. Bonds7

About 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89404469) has the molecular formula C29H29IN8O2 and a molecular weight of 648.51 g/mol. Its IUPAC name is 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID89404469
Molecular FormulaC29H29IN8O2
Molecular Weight648.51 g/mol
Exact Mass648.15
IUPAC Name8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C29H29IN8O2/c1-3-38-26-21(15-25(28(38)39)24-9-4-19(14-20(24)16-30)27-35-32-18-40-27)17-31-29(34-26)33-22-5-7-23(8-6-22)37-12-10-36(2)11-13-37/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3,(H,31,33,34)
InChIKeyZDKQGLNXUIVRBS-UHFFFAOYSA-N
XLogP4.96
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 89404469) is 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZDKQGLNXUIVRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN8O2/c1-3-38-26-21(15-25(28(38)39)24-9-4-19(14-20(24)16-30)27-35-32-18-40-27)17-31-29(34-26)33-22-5-7-23(8-6-22)37-12-10-36(2)11-13-37/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3,(H,31,33,34).
What are the key properties of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 648.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89404469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).