methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate

C20H18Cl2N6O3 — CID 89460995

About methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate

methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate (PubChem CID 89460995) has the molecular formula C20H18Cl2N6O3 and a molecular weight of 461.31 g/mol. Its IUPAC name is methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate
• PubChem CID: 89460995
• Molecular Formula: C20H18Cl2N6O3
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.08
• IUPAC Name: methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(Oc2nc(N3CC4C(N)C4C3)c3c(Cl)c(/C=C/Cl)[nH]c3n2)c1
• InChI: InChI=1S/C20H18Cl2N6O3/c1-30-19(29)9-4-10(6-24-5-9)31-20-26-17-14(15(22)13(25-17)2-3-21)18(27-20)28-7-11-12(8-28)16(11)23/h2-6,11-12,16H,7-8,23H2,1H3,(H,25,26,27)/b3-2+
• InChIKey: FRKUTAAHSDINNS-NSCUHMNNSA-N
• XLogP: 3.19
• TPSA: 119.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate (CID 89460995) is methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate is COC(=O)c1cncc(Oc2nc(N3CC4C(N)C4C3)c3c(Cl)c(/C=C/Cl)[nH]c3n2)c1.

What is the InChIKey of methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate?

The InChIKey is FRKUTAAHSDINNS-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H18Cl2N6O3/c1-30-19(29)9-4-10(6-24-5-9)31-20-26-17-14(15(22)13(25-17)2-3-21)18(27-20)28-7-11-12(8-28)16(11)23/h2-6,11-12,16H,7-8,23H2,1H3,(H,25,26,27)/b3-2+.

What are the key properties of methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate?

methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate is sourced from PubChem (CID 89460995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).