tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid

C19H30ClN5O5S — CID 172719783

About tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid

tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid (PubChem CID 172719783) has the molecular formula C19H30ClN5O5S and a molecular weight of 476.00 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid
• PubChem CID: 172719783
• Molecular Formula: C19H30ClN5O5S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.17
• IUPAC Name: tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid
• SMILES: CN(C(=O)OC(C)(C)C)C1CCN(Cc2c[nH]c3ncnc(Cl)c23)CC1.CS(=O)(=O)O
• InChI: InChI=1S/C18H26ClN5O2.CH4O3S/c1-18(2,3)26-17(25)23(4)13-5-7-24(8-6-13)10-12-9-20-16-14(12)15(19)21-11-22-16;1-5(2,3)4/h9,11,13H,5-8,10H2,1-4H3,(H,20,21,22);1H3,(H,2,3,4)
• InChIKey: GISLVOUUYVQKDJ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid?

The IUPAC name of tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid (CID 172719783) is tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid.

What is the SMILES notation for tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid?

The canonical SMILES for tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid is CN(C(=O)OC(C)(C)C)C1CCN(Cc2c[nH]c3ncnc(Cl)c23)CC1.CS(=O)(=O)O.

What is the InChIKey of tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid?

The InChIKey is GISLVOUUYVQKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2.CH4O3S/c1-18(2,3)26-17(25)23(4)13-5-7-24(8-6-13)10-12-9-20-16-14(12)15(19)21-11-22-16;1-5(2,3)4/h9,11,13H,5-8,10H2,1-4H3,(H,20,21,22);1H3,(H,2,3,4).

What are the key properties of tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid?

tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid has a molecular weight of 476.00 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid is sourced from PubChem (CID 172719783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).