N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C19H20BrN7O2 — CID 89460612

IUPACN-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESCCc1[nH]c2nc(Oc3cncnc3)nc(N3CC4C(C3)C4NC(C)=O)c2c1Br
InChIInChI=1S/C19H20BrN7O2/c1-3-13-15(20)14-17(24-13)25-19(29-10-4-21-8-22-5-10)26-18(14)27-6-11-12(7-27)16(11)23-9(2)28/h4-5,8,11-12,16H,3,6-7H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyZMERUFDAOWYYJX-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.44
Rot. Bonds5

About N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 89460612) has the molecular formula C19H20BrN7O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
PubChem CID89460612
Molecular FormulaC19H20BrN7O2
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC NameN-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESCCc1[nH]c2nc(Oc3cncnc3)nc(N3CC4C(C3)C4NC(C)=O)c2c1Br
InChIInChI=1S/C19H20BrN7O2/c1-3-13-15(20)14-17(24-13)25-19(29-10-4-21-8-22-5-10)26-18(14)27-6-11-12(7-27)16(11)23-9(2)28/h4-5,8,11-12,16H,3,6-7H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyZMERUFDAOWYYJX-UHFFFAOYSA-N
XLogP2.44
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The IUPAC name of N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 89460612) is N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.
What is the SMILES notation for N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The canonical SMILES for N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is CCc1[nH]c2nc(Oc3cncnc3)nc(N3CC4C(C3)C4NC(C)=O)c2c1Br.
What is the InChIKey of N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The InChIKey is ZMERUFDAOWYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN7O2/c1-3-13-15(20)14-17(24-13)25-19(29-10-4-21-8-22-5-10)26-18(14)27-6-11-12(7-27)16(11)23-9(2)28/h4-5,8,11-12,16H,3,6-7H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 458.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 89460612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).