2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol

C61H78Cl2N12O6 — CID 160548147

About 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol

2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol (PubChem CID 160548147) has the molecular formula C61H78Cl2N12O6 and a molecular weight of 1146.28 g/mol. Its IUPAC name is 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol
• PubChem CID: 160548147
• Molecular Formula: C61H78Cl2N12O6
• Molecular Weight: 1146.28 g/mol
• Exact Mass: 1144.55
• IUPAC Name: 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol
• SMILES: CCCOCCOCCO.Clc1ccccc1CNc1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12.OCCOCCOCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C30H37ClN6O3.C24H25ClN6.C7H16O3/c31-27-4-2-1-3-25(27)20-32-29-26-19-28(35-30(26)34-22-33-29)24-7-5-23(6-8-24)21-37-11-9-36(10-12-37)13-15-39-17-18-40-16-14-38;25-21-4-2-1-3-19(21)14-27-23-20-13-22(30-24(20)29-16-28-23)18-7-5-17(6-8-18)15-31-11-9-26-10-12-31;1-2-4-9-6-7-10-5-3-8/h1-8,19,22,38H,9-18,20-21H2,(H2,32,33,34,35);1-8,13,16,26H,9-12,14-15H2,(H2,27,28,29,30);8H,2-7H2,1H3
• InChIKey: QXRXOBRFOJVTAB-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 206.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.28
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol?

The IUPAC name of 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol (CID 160548147) is 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol.

What is the SMILES notation for 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol?

The canonical SMILES for 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol is CCCOCCOCCO.Clc1ccccc1CNc1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12.OCCOCCOCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol?

The InChIKey is QXRXOBRFOJVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O3.C24H25ClN6.C7H16O3/c31-27-4-2-1-3-25(27)20-32-29-26-19-28(35-30(26)34-22-33-29)24-7-5-23(6-8-24)21-37-11-9-36(10-12-37)13-15-39-17-18-40-16-14-38;25-21-4-2-1-3-19(21)14-27-23-20-13-22(30-24(20)29-16-28-23)18-7-5-17(6-8-18)15-31-11-9-26-10-12-31;1-2-4-9-6-7-10-5-3-8/h1-8,19,22,38H,9-18,20-21H2,(H2,32,33,34,35);1-8,13,16,26H,9-12,14-15H2,(H2,27,28,29,30);8H,2-7H2,1H3.

What are the key properties of 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol?

2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol has a molecular weight of 1146.28 g/mol, XLogP of 8.75, 27 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol is sourced from PubChem (CID 160548147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).