tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate

C21H32N6O3 — CID 67362835

About tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 67362835) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
• PubChem CID: 67362835
• Molecular Formula: C21H32N6O3
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.25
• IUPAC Name: tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
• SMILES: C[C@@H]1CCN(C(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C21H32N6O3/c1-14-8-11-27(17(28)7-10-23-20(29)30-21(2,3)4)12-16(14)26(5)19-15-6-9-22-18(15)24-13-25-19/h6,9,13-14,16H,7-8,10-12H2,1-5H3,(H,23,29)(H,22,24,25)/t14-,16+/m1/s1
• InChIKey: YSBPIVMXPQPAOS-ZBFHGGJFSA-N
• XLogP: 2.55
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate (CID 67362835) is tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate is C[C@@H]1CCN(C(=O)CCNC(=O)OC(C)(C)C)C[C@@H]1N(C)c1ncnc2[nH]ccc12.

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

The InChIKey is YSBPIVMXPQPAOS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-14-8-11-27(17(28)7-10-23-20(29)30-21(2,3)4)12-16(14)26(5)19-15-6-9-22-18(15)24-13-25-19/h6,9,13-14,16H,7-8,10-12H2,1-5H3,(H,23,29)(H,22,24,25)/t14-,16+/m1/s1.

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

tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 416.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 67362835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).