tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate

C22H27Cl2N7O5 — CID 139433341

About tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 139433341) has the molecular formula C22H27Cl2N7O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate
• PubChem CID: 139433341
• Molecular Formula: C22H27Cl2N7O5
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.15
• IUPAC Name: tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cc(Cl)cnc2OCCNC(=O)OC(C)(C)C)cnc2cc(Cl)nn12
• InChI: InChI=1S/C22H27Cl2N7O5/c1-12(34-5)18-15(11-26-17-9-16(24)30-31(17)18)29-20(32)28-14-8-13(23)10-27-19(14)35-7-6-25-21(33)36-22(2,3)4/h8-12H,6-7H2,1-5H3,(H,25,33)(H2,28,29,32)/t12-/m0/s1
• InChIKey: GBGUUAHMYIJDGV-LBPRGKRZSA-N
• XLogP: 4.69
• TPSA: 141.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate (CID 139433341) is tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate is CO[C@@H](C)c1c(NC(=O)Nc2cc(Cl)cnc2OCCNC(=O)OC(C)(C)C)cnc2cc(Cl)nn12.

What is the InChIKey of tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate?

The InChIKey is GBGUUAHMYIJDGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H27Cl2N7O5/c1-12(34-5)18-15(11-26-17-9-16(24)30-31(17)18)29-20(32)28-14-8-13(23)10-27-19(14)35-7-6-25-21(33)36-22(2,3)4/h8-12H,6-7H2,1-5H3,(H,25,33)(H2,28,29,32)/t12-/m0/s1.

What are the key properties of tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate?

tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 540.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-chloro-3-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 139433341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).