2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine

C18H16ClN7 — CID 71745026

IUPAC2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIInChI=1S/C18H16ClN7/c1-11(2)26-10-22-14-16(24-18(19)25-17(14)26)23-13-6-3-5-12(9-13)15-20-7-4-8-21-15/h3-11H,1-2H3,(H,23,24,25)
InChIKeyFLJYQCQKUPDJCC-UHFFFAOYSA-N
MW365.83 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine

2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine (PubChem CID 71745026) has the molecular formula C18H16ClN7 and a molecular weight of 365.83 g/mol. Its IUPAC name is 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
PubChem CID71745026
Molecular FormulaC18H16ClN7
Molecular Weight365.83 g/mol
Exact Mass365.12
IUPAC Name2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIInChI=1S/C18H16ClN7/c1-11(2)26-10-22-14-16(24-18(19)25-17(14)26)23-13-6-3-5-12(9-13)15-20-7-4-8-21-15/h3-11H,1-2H3,(H,23,24,25)
InChIKeyFLJYQCQKUPDJCC-UHFFFAOYSA-N
XLogP4.26
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine?
The IUPAC name of 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine (CID 71745026) is 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine.
What is the SMILES notation for 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine?
The canonical SMILES for 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine is CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine?
The InChIKey is FLJYQCQKUPDJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7/c1-11(2)26-10-22-14-16(24-18(19)25-17(14)26)23-13-6-3-5-12(9-13)15-20-7-4-8-21-15/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine?
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine has a molecular weight of 365.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine is sourced from PubChem (CID 71745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).