2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide

C24H26N6O3 — CID 44565569

IUPAC2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide
SMILESCNC(=O)CNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C24H26N6O3/c1-26-21(31)13-27-10-11-33-18-8-6-17(7-9-18)30-14-20(16-4-3-5-19(12-16)32-2)22-23(25)28-15-29-24(22)30/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,26,31)(H2,25,28,29)
InChIKeySSJLKPMRPVKRDP-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.39
Rot. Bonds9

About 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide

2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide (PubChem CID 44565569) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide
PubChem CID44565569
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide
SMILESCNC(=O)CNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C24H26N6O3/c1-26-21(31)13-27-10-11-33-18-8-6-17(7-9-18)30-14-20(16-4-3-5-19(12-16)32-2)22-23(25)28-15-29-24(22)30/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,26,31)(H2,25,28,29)
InChIKeySSJLKPMRPVKRDP-UHFFFAOYSA-N
XLogP2.39
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide?
The IUPAC name of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide (CID 44565569) is 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide is CNC(=O)CNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1.
What is the InChIKey of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide?
The InChIKey is SSJLKPMRPVKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-26-21(31)13-27-10-11-33-18-8-6-17(7-9-18)30-14-20(16-4-3-5-19(12-16)32-2)22-23(25)28-15-29-24(22)30/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,26,31)(H2,25,28,29).
What are the key properties of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide?
2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide has a molecular weight of 446.51 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]-N-methylacetamide is sourced from PubChem (CID 44565569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).