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

C28H41N9O5 — CID 170103294

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

tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate (PubChem CID 170103294) has the molecular formula C28H41N9O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate
• PubChem CID: 170103294
• Molecular Formula: C28H41N9O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.32
• IUPAC Name: tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate
• SMILES: C[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2C(=O)NCC(=O)NCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H41N9O5/c1-19-9-14-36(23(39)8-11-29)17-21(19)35(5)24-20-10-15-37(25(20)34-18-33-24)26(40)32-16-22(38)30-12-6-7-13-31-27(41)42-28(2,3)4/h10,15,18-19,21H,6-9,12-14,16-17H2,1-5H3,(H,30,38)(H,31,41)(H,32,40)/t19-,21?/m1/s1
• InChIKey: LLDDNPHNCUBHAF-YMBRHYMPSA-N
• XLogP: 2.00
• TPSA: 174.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate (CID 170103294) is tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate is C[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2C(=O)NCC(=O)NCCCCNC(=O)OC(C)(C)C.

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

The InChIKey is LLDDNPHNCUBHAF-YMBRHYMPSA-N. The full InChI is InChI=1S/C28H41N9O5/c1-19-9-14-36(23(39)8-11-29)17-21(19)35(5)24-20-10-15-37(25(20)34-18-33-24)26(40)32-16-22(38)30-12-6-7-13-31-27(41)42-28(2,3)4/h10,15,18-19,21H,6-9,12-14,16-17H2,1-5H3,(H,30,38)(H,31,41)(H,32,40)/t19-,21?/m1/s1.

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

tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetyl]amino]butyl]carbamate is sourced from PubChem (CID 170103294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).