8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine

C18H14ClFN8 — CID 58441932

IUPAC8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine
SMILESNc1nccc(-c2nc3cnc(Nc4cccc(Cl)c4F)nc3n2C2CC2)n1
InChIInChI=1S/C18H14ClFN8/c19-10-2-1-3-11(14(10)20)26-18-23-8-13-16(27-18)28(9-4-5-9)15(24-13)12-6-7-22-17(21)25-12/h1-3,6-9H,4-5H2,(H2,21,22,25)(H,23,26,27)
InChIKeyKCWHWBDLUBKRON-UHFFFAOYSA-N
MW396.82 g/mol
LogP3.74
Rot. Bonds4

About 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine

8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine (PubChem CID 58441932) has the molecular formula C18H14ClFN8 and a molecular weight of 396.82 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine.

Molecular Properties

Compound Name8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine
PubChem CID58441932
Molecular FormulaC18H14ClFN8
Molecular Weight396.82 g/mol
Exact Mass396.10
IUPAC Name8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine
SMILESNc1nccc(-c2nc3cnc(Nc4cccc(Cl)c4F)nc3n2C2CC2)n1
InChIInChI=1S/C18H14ClFN8/c19-10-2-1-3-11(14(10)20)26-18-23-8-13-16(27-18)28(9-4-5-9)15(24-13)12-6-7-22-17(21)25-12/h1-3,6-9H,4-5H2,(H2,21,22,25)(H,23,26,27)
InChIKeyKCWHWBDLUBKRON-UHFFFAOYSA-N
XLogP3.74
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine?
The IUPAC name of 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine (CID 58441932) is 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine.
What is the SMILES notation for 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine?
The canonical SMILES for 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine is Nc1nccc(-c2nc3cnc(Nc4cccc(Cl)c4F)nc3n2C2CC2)n1.
What is the InChIKey of 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine?
The InChIKey is KCWHWBDLUBKRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN8/c19-10-2-1-3-11(14(10)20)26-18-23-8-13-16(27-18)28(9-4-5-9)15(24-13)12-6-7-22-17(21)25-12/h1-3,6-9H,4-5H2,(H2,21,22,25)(H,23,26,27).
What are the key properties of 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine?
8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine has a molecular weight of 396.82 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-4-yl)-N-(3-chloro-2-fluorophenyl)-9-cyclopropylpurin-2-amine is sourced from PubChem (CID 58441932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).