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

C19H22Cl2N8O4 — CID 172561640

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

3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]pyridine-2-carboxamide (PubChem CID 172561640) has the molecular formula C19H22Cl2N8O4 and a molecular weight of 497.34 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-(methylamino)ethoxy]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-(methylamino)ethoxy]pyridine-2-carboxamide
• PubChem CID: 172561640
• Molecular Formula: C19H22Cl2N8O4
• Molecular Weight: 497.34 g/mol
• Exact Mass: 496.11
• IUPAC Name: 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]pyridine-2-carboxamide
• SMILES: CNCCONC(=O)c1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1Cl
• InChI: InChI=1S/C19H22Cl2N8O4/c1-10(32-3)17-13(9-23-15-7-14(21)27-29(15)17)26-19(31)25-11-6-12(20)16(24-8-11)18(30)28-33-5-4-22-2/h6-10,22H,4-5H2,1-3H3,(H,28,30)(H2,25,26,31)/t10-/m0/s1
• InChIKey: LSPOHAMRNGKFJI-JTQLQIEISA-N
• XLogP: 2.66
• TPSA: 143.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.34
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(methylamino)ethoxy]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-(methylamino)ethoxy]pyridine-2-carboxamide (CID 172561640) is 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]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-(methylamino)ethoxy]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-(methylamino)ethoxy]pyridine-2-carboxamide is CNCCONC(=O)c1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)cc1Cl.

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

The InChIKey is LSPOHAMRNGKFJI-JTQLQIEISA-N. The full InChI is InChI=1S/C19H22Cl2N8O4/c1-10(32-3)17-13(9-23-15-7-14(21)27-29(15)17)26-19(31)25-11-6-12(20)16(24-8-11)18(30)28-33-5-4-22-2/h6-10,22H,4-5H2,1-3H3,(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-(methylamino)ethoxy]pyridine-2-carboxamide?

3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-N-[2-(methylamino)ethoxy]pyridine-2-carboxamide has a molecular weight of 497.34 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-(methylamino)ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 172561640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).