tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate

C29H37FN8O4S — CID 156777168

About tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 156777168) has the molecular formula C29H37FN8O4S and a molecular weight of 612.73 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate
• PubChem CID: 156777168
• Molecular Formula: C29H37FN8O4S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.26
• IUPAC Name: tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate
• SMILES: CCn1cc(Nc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C)c3c(F)cn(S(=O)(=O)Cc4ccccc4)c3n2)cn1
• InChI: InChI=1S/C29H37FN8O4S/c1-6-37-15-21(14-31-37)32-27-34-25(33-23-17-36(13-12-19(23)2)28(39)42-29(3,4)5)24-22(30)16-38(26(24)35-27)43(40,41)18-20-10-8-7-9-11-20/h7-11,14-16,19,23H,6,12-13,17-18H2,1-5H3,(H2,32,33,34,35)/t19-,23+/m1/s1
• InChIKey: PFQBRKBFBUOBOS-XXBNENTESA-N
• XLogP: 4.97
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate (CID 156777168) is tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate is CCn1cc(Nc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C)c3c(F)cn(S(=O)(=O)Cc4ccccc4)c3n2)cn1.

What is the InChIKey of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate?

The InChIKey is PFQBRKBFBUOBOS-XXBNENTESA-N. The full InChI is InChI=1S/C29H37FN8O4S/c1-6-37-15-21(14-31-37)32-27-34-25(33-23-17-36(13-12-19(23)2)28(39)42-29(3,4)5)24-22(30)16-38(26(24)35-27)43(40,41)18-20-10-8-7-9-11-20/h7-11,14-16,19,23H,6,12-13,17-18H2,1-5H3,(H2,32,33,34,35)/t19-,23+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate?

tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 612.73 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156777168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).