tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

C33H40N8O4 — CID 154988919

About tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (PubChem CID 154988919) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 154988919
• Molecular Formula: C33H40N8O4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.32
• IUPAC Name: tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C33H40N8O4/c1-33(2,3)45-32(43)38-25-5-4-12-40(20-25)19-22-10-11-34-28(17-22)31(42)37-24-8-6-23(7-9-24)27-18-26-29(39-27)35-21-36-30(26)41-13-15-44-16-14-41/h6-11,17-18,21,25H,4-5,12-16,19-20H2,1-3H3,(H,37,42)(H,38,43)(H,35,36,39)/t25-/m1/s1
• InChIKey: MPFHTFMFYAODPE-RUZDIDTESA-N
• XLogP: 4.60
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (CID 154988919) is tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is MPFHTFMFYAODPE-RUZDIDTESA-N. The full InChI is InChI=1S/C33H40N8O4/c1-33(2,3)45-32(43)38-25-5-4-12-40(20-25)19-22-10-11-34-28(17-22)31(42)37-24-8-6-23(7-9-24)27-18-26-29(39-27)35-21-36-30(26)41-13-15-44-16-14-41/h6-11,17-18,21,25H,4-5,12-16,19-20H2,1-3H3,(H,37,42)(H,38,43)(H,35,36,39)/t25-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 612.74 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 154988919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).