N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide

C26H23ClN8O2 — CID 87954501

About N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide (PubChem CID 87954501) has the molecular formula C26H23ClN8O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide
• PubChem CID: 87954501
• Molecular Formula: C26H23ClN8O2
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide
• SMILES: COc1cccc(NC(NC=O)c2ccc(Nc3[nH]nc4ncnc(Nc5cccc(Cl)c5)c34)cc2)c1
• InChI: InChI=1S/C26H23ClN8O2/c1-37-21-7-3-6-20(13-21)32-23(30-15-36)16-8-10-18(11-9-16)31-26-22-24(28-14-29-25(22)34-35-26)33-19-5-2-4-17(27)12-19/h2-15,23,32H,1H3,(H,30,36)(H3,28,29,31,33,34,35)
• InChIKey: RKGDGSWECKSYFL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 128.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide?

The IUPAC name of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide (CID 87954501) is N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide.

What is the SMILES notation for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide?

The canonical SMILES for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide is COc1cccc(NC(NC=O)c2ccc(Nc3[nH]nc4ncnc(Nc5cccc(Cl)c5)c34)cc2)c1.

What is the InChIKey of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide?

The InChIKey is RKGDGSWECKSYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O2/c1-37-21-7-3-6-20(13-21)32-23(30-15-36)16-8-10-18(11-9-16)31-26-22-24(28-14-29-25(22)34-35-26)33-19-5-2-4-17(27)12-19/h2-15,23,32H,1H3,(H,30,36)(H3,28,29,31,33,34,35).

What are the key properties of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide?

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide has a molecular weight of 514.98 g/mol, XLogP of 5.36, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide is sourced from PubChem (CID 87954501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).