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

C27H31ClFN5O5 — CID 166538203

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

tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 166538203) has the molecular formula C27H31ClFN5O5 and a molecular weight of 560.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]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-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 166538203
• Molecular Formula: C27H31ClFN5O5
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.20
• IUPAC Name: tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OC[C@H]5CCCO5)c(Cl)c4F)c3n2)C1
• InChI: InChI=1S/C27H31ClFN5O5/c1-27(2,3)39-26(35)34-11-10-16(13-34)38-21-9-7-19-24(33-21)25(31-15-30-19)32-18-6-8-20(22(28)23(18)29)37-14-17-5-4-12-36-17/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,30,31,32)/t16-,17+/m0/s1
• InChIKey: GJYHIASWENBUJE-DLBZAZTESA-N
• XLogP: 5.51
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]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-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 166538203) is tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]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-[[(2R)-oxolan-2-yl]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-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OC[C@H]5CCCO5)c(Cl)c4F)c3n2)C1.

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

The InChIKey is GJYHIASWENBUJE-DLBZAZTESA-N. The full InChI is InChI=1S/C27H31ClFN5O5/c1-27(2,3)39-26(35)34-11-10-16(13-34)38-21-9-7-19-24(33-21)25(31-15-30-19)32-18-6-8-20(22(28)23(18)29)37-14-17-5-4-12-36-17/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,30,31,32)/t16-,17+/m0/s1.

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

tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 560.03 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166538203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).