tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

C27H30ClF2N5O4 — CID 166538220

About tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 166538220) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 166538220
• Molecular Formula: C27H30ClF2N5O4
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.20
• IUPAC Name: tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5(F)CCC5)c(Cl)c4F)c3n2)C1
• InChI: InChI=1S/C27H30ClF2N5O4/c1-26(2,3)39-25(36)35-12-9-16(13-35)38-20-8-6-18-23(34-20)24(32-15-31-18)33-17-5-7-19(21(28)22(17)29)37-14-27(30)10-4-11-27/h5-8,15-16H,4,9-14H2,1-3H3,(H,31,32,33)/t16-/m0/s1
• InChIKey: FDGVAGNDKFXCAB-INIZCTEOSA-N
• XLogP: 6.22
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 166538220) is tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5(F)CCC5)c(Cl)c4F)c3n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is FDGVAGNDKFXCAB-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-26(2,3)39-25(36)35-12-9-16(13-35)38-20-8-6-18-23(34-20)24(32-15-31-18)33-17-5-7-19(21(28)22(17)29)37-14-27(30)10-4-11-27/h5-8,15-16H,4,9-14H2,1-3H3,(H,31,32,33)/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166538220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).