tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate

C33H42FN9O4 — CID 68515999

About tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 68515999) has the molecular formula C33H42FN9O4 and a molecular weight of 647.76 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 68515999
• Molecular Formula: C33H42FN9O4
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.33
• IUPAC Name: tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: COc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
• InChI: InChI=1S/C33H42FN9O4/c1-20(41-10-12-42(13-11-41)32(44)47-33(3,4)5)22-15-24(29(35-17-22)40-23-16-25(34)31(45-6)36-18-23)27-28-30(39-21(2)38-27)43(19-37-28)26-9-7-8-14-46-26/h15-20,26H,7-14H2,1-6H3,(H,35,40)/t20-,26?/m1/s1
• InChIKey: PDVOOSYDBKFGRU-TUHVGIAZSA-N
• XLogP: 5.80
• TPSA: 132.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate (CID 68515999) is tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate is COc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F.

What is the InChIKey of tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is PDVOOSYDBKFGRU-TUHVGIAZSA-N. The full InChI is InChI=1S/C33H42FN9O4/c1-20(41-10-12-42(13-11-41)32(44)47-33(3,4)5)22-15-24(29(35-17-22)40-23-16-25(34)31(45-6)36-18-23)27-28-30(39-21(2)38-27)43(19-37-28)26-9-7-8-14-46-26/h15-20,26H,7-14H2,1-6H3,(H,35,40)/t20-,26?/m1/s1.

What are the key properties of tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 647.76 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).