3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one

C24H24ClF2N5O2 — CID 121389900

IUPAC3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)c(C)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF2N5O2/c1-3-31-14-28-22-21(31)23(33)30-24(32(22)13-16-4-6-17(25)7-5-16)29-18-8-9-20(15(2)10-18)34-19(11-26)12-27/h4-10,14,19H,3,11-13H2,1-2H3,(H,29,30,33)
InChIKeyNEMPBQRCXQXZFY-UHFFFAOYSA-N
MW487.94 g/mol
LogP5.05
Rot. Bonds9

About 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one

3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one (PubChem CID 121389900) has the molecular formula C24H24ClF2N5O2 and a molecular weight of 487.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one
PubChem CID121389900
Molecular FormulaC24H24ClF2N5O2
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)c(C)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF2N5O2/c1-3-31-14-28-22-21(31)23(33)30-24(32(22)13-16-4-6-17(25)7-5-16)29-18-8-9-20(15(2)10-18)34-19(11-26)12-27/h4-10,14,19H,3,11-13H2,1-2H3,(H,29,30,33)
InChIKeyNEMPBQRCXQXZFY-UHFFFAOYSA-N
XLogP5.05
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one (CID 121389900) is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)c(C)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one?
The InChIKey is NEMPBQRCXQXZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2/c1-3-31-14-28-22-21(31)23(33)30-24(32(22)13-16-4-6-17(25)7-5-16)29-18-8-9-20(15(2)10-18)34-19(11-26)12-27/h4-10,14,19H,3,11-13H2,1-2H3,(H,29,30,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one?
3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one has a molecular weight of 487.94 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-methylanilino]-7-ethylpurin-6-one is sourced from PubChem (CID 121389900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).