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

C30H31ClN8O2 — CID 51355090

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

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 51355090) has the molecular formula C30H31ClN8O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 51355090
• Molecular Formula: C30H31ClN8O2
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.23
• IUPAC Name: 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21
• InChI: InChI=1S/C30H31ClN8O2/c1-4-39-27-21(15-25(29(39)40)24-10-5-20(16-26(24)31)28-36-33-18-41-28)17-32-30(35-27)34-22-6-8-23(9-7-22)38-13-11-37(12-14-38)19(2)3/h5-10,15-19H,4,11-14H2,1-3H3,(H,32,34,35)
• InChIKey: AMRMTBLSKFVEBU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 51355090) is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc21.

What is the InChIKey of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AMRMTBLSKFVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O2/c1-4-39-27-21(15-25(29(39)40)24-10-5-20(16-26(24)31)28-36-33-18-41-28)17-32-30(35-27)34-22-6-8-23(9-7-22)38-13-11-37(12-14-38)19(2)3/h5-10,15-19H,4,11-14H2,1-3H3,(H,32,34,35).

What are the key properties of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 571.09 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 51355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).