N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine

C28H25N9 — CID 155590126

About N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine

N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine (PubChem CID 155590126) has the molecular formula C28H25N9 and a molecular weight of 487.57 g/mol. Its IUPAC name is N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine
• PubChem CID: 155590126
• Molecular Formula: C28H25N9
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.22
• IUPAC Name: N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine
• SMILES: CNCCNc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2
• InChI: InChI=1S/C28H25N9/c1-29-12-13-30-24-6-4-20-17-37(18-22(20)15-24)28-32-11-9-26(35-28)27-31-10-8-23(34-27)5-2-19-3-7-25-21(14-19)16-33-36-25/h3-4,6-11,14-16,29-30H,12-13,17-18H2,1H3,(H,33,36)
• InChIKey: CUUBIEVFEBAJKT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine (CID 155590126) is N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine is CNCCNc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.

What is the InChIKey of N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine?

The InChIKey is CUUBIEVFEBAJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9/c1-29-12-13-30-24-6-4-20-17-37(18-22(20)15-24)28-32-11-9-26(35-28)27-31-10-8-23(34-27)5-2-19-3-7-25-21(14-19)16-33-36-25/h3-4,6-11,14-16,29-30H,12-13,17-18H2,1H3,(H,33,36).

What are the key properties of N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine?

N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine has a molecular weight of 487.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 155590126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).