tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate

C21H20ClF2N5O2 — CID 166539099

About tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate (PubChem CID 166539099) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate
• PubChem CID: 166539099
• Molecular Formula: C21H20ClF2N5O2
• Molecular Weight: 447.87 g/mol
• Exact Mass: 447.13
• IUPAC Name: tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cn2)C1
• InChI: InChI=1S/C21H20ClF2N5O2/c1-21(2,3)31-20(30)29-8-11(9-29)15-6-12-16(7-25-15)26-10-27-19(12)28-14-5-4-13(23)17(22)18(14)24/h4-7,10-11H,8-9H2,1-3H3,(H,26,27,28)
• InChIKey: WEUUXWPFJHWAIN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate (CID 166539099) is tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cn2)C1.

What is the InChIKey of tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate?

The InChIKey is WEUUXWPFJHWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c1-21(2,3)31-20(30)29-8-11(9-29)15-6-12-16(7-25-15)26-10-27-19(12)28-14-5-4-13(23)17(22)18(14)24/h4-7,10-11H,8-9H2,1-3H3,(H,26,27,28).

What are the key properties of tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate has a molecular weight of 447.87 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166539099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).