tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate

C23H24Cl2FN5O2 — CID 156504913

About tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate (PubChem CID 156504913) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate
• PubChem CID: 156504913
• Molecular Formula: C23H24Cl2FN5O2
• Molecular Weight: 492.38 g/mol
• Exact Mass: 491.13
• IUPAC Name: tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate
• SMILES: CC1(Cc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H24Cl2FN5O2/c1-22(2,3)33-21(32)31-10-23(4,11-31)9-13-5-7-16-19(29-13)20(28-12-27-16)30-15-8-6-14(24)17(25)18(15)26/h5-8,12H,9-11H2,1-4H3,(H,27,28,30)
• InChIKey: UQMXBUYNLLLNPB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	6.01
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-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate (CID 156504913) is tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate is CC1(Cc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate?

The InChIKey is UQMXBUYNLLLNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-22(2,3)33-21(32)31-10-23(4,11-31)9-13-5-7-16-19(29-13)20(28-12-27-16)30-15-8-6-14(24)17(25)18(15)26/h5-8,12H,9-11H2,1-4H3,(H,27,28,30).

What are the key properties of tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate?

tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]methyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 156504913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).