3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide

C20H23Cl2N7O4 — CID 172561681

About 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide

3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide (PubChem CID 172561681) has the molecular formula C20H23Cl2N7O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide
• PubChem CID: 172561681
• Molecular Formula: C20H23Cl2N7O4
• Molecular Weight: 496.36 g/mol
• Exact Mass: 495.12
• IUPAC Name: 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)NOC(C)(C)C)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C20H23Cl2N7O4/c1-10(32-5)17-13(9-23-15-7-14(22)27-29(15)17)26-19(31)25-11-6-12(21)16(24-8-11)18(30)28-33-20(2,3)4/h6-10H,1-5H3,(H,28,30)(H2,25,26,31)/t10-/m0/s1
• InChIKey: PJPNQWPZSZKISU-JTQLQIEISA-N
• XLogP: 4.24
• TPSA: 131.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.36
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide?

The IUPAC name of 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide (CID 172561681) is 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide.

What is the SMILES notation for 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide?

The canonical SMILES for 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)NOC(C)(C)C)c(Cl)c2)cnc2cc(Cl)nn12.

What is the InChIKey of 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide?

The InChIKey is PJPNQWPZSZKISU-JTQLQIEISA-N. The full InChI is InChI=1S/C20H23Cl2N7O4/c1-10(32-5)17-13(9-23-15-7-14(22)27-29(15)17)26-19(31)25-11-6-12(21)16(24-8-11)18(30)28-33-20(2,3)4/h6-10H,1-5H3,(H,28,30)(H2,25,26,31)/t10-/m0/s1.

What are the key properties of 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide?

3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide has a molecular weight of 496.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[(2-methylpropan-2-yl)oxy]pyridine-2-carboxamide is sourced from PubChem (CID 172561681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).