N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide

C16H15Cl3N6O3 — CID 3962845

IUPACN-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide
SMILESO=C(NC(n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C16H15Cl3N6O3/c17-16(18,19)15(23-14(26)10-2-1-5-28-10)25-9-22-11-12(20-8-21-13(11)25)24-3-6-27-7-4-24/h1-2,5,8-9,15H,3-4,6-7H2,(H,23,26)
InChIKeyPABJAEBQPNZCMU-UHFFFAOYSA-N
MW445.69 g/mol
LogP2.55
Rot. Bonds4

About N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide

N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide (PubChem CID 3962845) has the molecular formula C16H15Cl3N6O3 and a molecular weight of 445.69 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide
PubChem CID3962845
Molecular FormulaC16H15Cl3N6O3
Molecular Weight445.69 g/mol
Exact Mass444.03
IUPAC NameN-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide
SMILESO=C(NC(n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C16H15Cl3N6O3/c17-16(18,19)15(23-14(26)10-2-1-5-28-10)25-9-22-11-12(20-8-21-13(11)25)24-3-6-27-7-4-24/h1-2,5,8-9,15H,3-4,6-7H2,(H,23,26)
InChIKeyPABJAEBQPNZCMU-UHFFFAOYSA-N
XLogP2.55
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide (CID 3962845) is N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide is O=C(NC(n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide?
The InChIKey is PABJAEBQPNZCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N6O3/c17-16(18,19)15(23-14(26)10-2-1-5-28-10)25-9-22-11-12(20-8-21-13(11)25)24-3-6-27-7-4-24/h1-2,5,8-9,15H,3-4,6-7H2,(H,23,26).
What are the key properties of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide has a molecular weight of 445.69 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3962845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).