tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate

C32H41N9O5 — CID 166946780

About tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate (PubChem CID 166946780) has the molecular formula C32H41N9O5 and a molecular weight of 631.74 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate
• PubChem CID: 166946780
• Molecular Formula: C32H41N9O5
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.32
• IUPAC Name: tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCC(=O)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H41N9O5/c1-21-12-16-40(27(43)10-14-33)19-25(21)39(5)28-24-13-17-41(29(24)37-20-36-28)30(44)35-18-26(42)38-23-8-6-22(7-9-23)11-15-34-31(45)46-32(2,3)4/h6-9,13,17,20-21,25H,10-12,15-16,18-19H2,1-5H3,(H,34,45)(H,35,44)(H,38,42)/t21-,25+/m1/s1
• InChIKey: SNQMYLIDBCUCQT-BWKNWUBXSA-N
• XLogP: 3.28
• TPSA: 174.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate (CID 166946780) is tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCC(=O)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate?

The InChIKey is SNQMYLIDBCUCQT-BWKNWUBXSA-N. The full InChI is InChI=1S/C32H41N9O5/c1-21-12-16-40(27(43)10-14-33)19-25(21)39(5)28-24-13-17-41(29(24)37-20-36-28)30(44)35-18-26(42)38-23-8-6-22(7-9-23)11-15-34-31(45)46-32(2,3)4/h6-9,13,17,20-21,25H,10-12,15-16,18-19H2,1-5H3,(H,34,45)(H,35,44)(H,38,42)/t21-,25+/m1/s1.

What are the key properties of tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate?

tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate has a molecular weight of 631.74 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 166946780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).