2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine

C16H13ClF3N5O — CID 146574717

IUPAC2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
SMILESFc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(F)c1F
InChIInChI=1S/C16H13ClF3N5O/c17-16-23-14(22-9-5-4-8(18)11(19)12(9)20)13-15(24-16)25(7-21-13)10-3-1-2-6-26-10/h4-5,7,10H,1-3,6H2,(H,22,23,24)
InChIKeyBPAPIGWCBANBBK-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine

2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine (PubChem CID 146574717) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
PubChem CID146574717
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
SMILESFc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(F)c1F
InChIInChI=1S/C16H13ClF3N5O/c17-16-23-14(22-9-5-4-8(18)11(19)12(9)20)13-15(24-16)25(7-21-13)10-3-1-2-6-26-10/h4-5,7,10H,1-3,6H2,(H,22,23,24)
InChIKeyBPAPIGWCBANBBK-UHFFFAOYSA-N
XLogP4.34
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine?
The IUPAC name of 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine (CID 146574717) is 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine.
What is the SMILES notation for 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine?
The canonical SMILES for 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine is Fc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCO2)c(F)c1F.
What is the InChIKey of 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine?
The InChIKey is BPAPIGWCBANBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c17-16-23-14(22-9-5-4-8(18)11(19)12(9)20)13-15(24-16)25(7-21-13)10-3-1-2-6-26-10/h4-5,7,10H,1-3,6H2,(H,22,23,24).
What are the key properties of 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine?
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine has a molecular weight of 383.76 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine is sourced from PubChem (CID 146574717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).