tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C27H36FN7O4 — CID 163698565

About tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 163698565) has the molecular formula C27H36FN7O4 and a molecular weight of 541.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 163698565
• Molecular Formula: C27H36FN7O4
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.28
• IUPAC Name: tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: COC(O)[C@@H]1CCCN1c1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C27H36FN7O4/c1-27(2,3)39-26(37)33-11-5-7-18(16-33)30-21-13-23(34-12-6-8-19(34)25(36)38-4)32-24(31-21)20-14-29-22-10-9-17(28)15-35(20)22/h9-10,13-15,18-19,25,36H,5-8,11-12,16H2,1-4H3,(H,30,31,32)/t18-,19+,25?/m1/s1
• InChIKey: JYZNNGPLAUENJB-VSVPBVKKSA-N
• XLogP: 3.68
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 163698565) is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is COC(O)[C@@H]1CCCN1c1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is JYZNNGPLAUENJB-VSVPBVKKSA-N. The full InChI is InChI=1S/C27H36FN7O4/c1-27(2,3)39-26(37)33-11-5-7-18(16-33)30-21-13-23(34-12-6-8-19(34)25(36)38-4)32-24(31-21)20-14-29-22-10-9-17(28)15-35(20)22/h9-10,13-15,18-19,25,36H,5-8,11-12,16H2,1-4H3,(H,30,31,32)/t18-,19+,25?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163698565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).