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

C29H29IN8O2 — CID 89404468

IUPAC8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChIInChI=1S/C29H29IN8O2/c1-3-38-26-21(14-24(28(38)39)23-6-4-19(13-20(23)15-30)27-36-33-17-40-27)16-32-29(35-26)34-22-5-7-25(18(2)12-22)37-10-8-31-9-11-37/h4-7,12-14,16-17,31H,3,8-11,15H2,1-2H3,(H,32,34,35)
InChIKeyWSDBJOUKBNBIFE-UHFFFAOYSA-N
MW648.51 g/mol
LogP4.93
Rot. Bonds7

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

8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89404468) 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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID89404468
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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChIInChI=1S/C29H29IN8O2/c1-3-38-26-21(14-24(28(38)39)23-6-4-19(13-20(23)15-30)27-36-33-17-40-27)16-32-29(35-26)34-22-5-7-25(18(2)12-22)37-10-8-31-9-11-37/h4-7,12-14,16-17,31H,3,8-11,15H2,1-2H3,(H,32,34,35)
InChIKeyWSDBJOUKBNBIFE-UHFFFAOYSA-N
XLogP4.93
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
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-(3-methyl-4-piperazin-1-ylanilino)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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 89404468) is 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)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-(3-methyl-4-piperazin-1-ylanilino)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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21.
What is the InChIKey of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WSDBJOUKBNBIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN8O2/c1-3-38-26-21(14-24(28(38)39)23-6-4-19(13-20(23)15-30)27-36-33-17-40-27)16-32-29(35-26)34-22-5-7-25(18(2)12-22)37-10-8-31-9-11-37/h4-7,12-14,16-17,31H,3,8-11,15H2,1-2H3,(H,32,34,35).
What are the key properties of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 648.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89404468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).