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

C29H28IN7O2 — CID 89404470

IUPAC8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21
InChIInChI=1S/C29H28IN7O2/c1-2-37-26-22(13-25(28(37)38)24-10-7-19(12-21(24)14-30)27-36-33-17-39-27)16-32-29(35-26)34-23-8-5-18(6-9-23)20-4-3-11-31-15-20/h5-10,12-13,16-17,20,31H,2-4,11,14-15H2,1H3,(H,32,34,35)
InChIKeyWBTLPYYNHVOGNZ-UHFFFAOYSA-N
MW633.49 g/mol
LogP5.67
Rot. Bonds7

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

8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89404470) has the molecular formula C29H28IN7O2 and a molecular weight of 633.49 g/mol. Its IUPAC name is 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-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-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID89404470
Molecular FormulaC29H28IN7O2
Molecular Weight633.49 g/mol
Exact Mass633.13
IUPAC Name8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21
InChIInChI=1S/C29H28IN7O2/c1-2-37-26-22(13-25(28(37)38)24-10-7-19(12-21(24)14-30)27-36-33-17-39-27)16-32-29(35-26)34-23-8-5-18(6-9-23)20-4-3-11-31-15-20/h5-10,12-13,16-17,20,31H,2-4,11,14-15H2,1H3,(H,32,34,35)
InChIKeyWBTLPYYNHVOGNZ-UHFFFAOYSA-N
XLogP5.67
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-piperidin-3-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-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 89404470) is 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-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-(4-piperidin-3-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-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3nnco3)cc2CI)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.
What is the InChIKey of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WBTLPYYNHVOGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28IN7O2/c1-2-37-26-22(13-25(28(37)38)24-10-7-19(12-21(24)14-30)27-36-33-17-39-27)16-32-29(35-26)34-23-8-5-18(6-9-23)20-4-3-11-31-15-20/h5-10,12-13,16-17,20,31H,2-4,11,14-15H2,1H3,(H,32,34,35).
What are the key properties of 8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-[2-(iodomethyl)-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 633.49 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89404470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).