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

C23H21ClF3N5O2 — CID 121389937

IUPAC3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O2/c1-2-31-13-28-21-20(31)22(33)30-23(32(21)12-14-3-5-15(24)6-4-14)29-16-7-8-19(18(27)9-16)34-17(10-25)11-26/h3-9,13,17H,2,10-12H2,1H3,(H,29,30,33)
InChIKeyOMRVYIIWDRTVGI-UHFFFAOYSA-N
MW491.90 g/mol
LogP4.88
Rot. Bonds9

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

3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one (PubChem CID 121389937) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one
PubChem CID121389937
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O2/c1-2-31-13-28-21-20(31)22(33)30-23(32(21)12-14-3-5-15(24)6-4-14)29-16-7-8-19(18(27)9-16)34-17(10-25)11-26/h3-9,13,17H,2,10-12H2,1H3,(H,29,30,33)
InChIKeyOMRVYIIWDRTVGI-UHFFFAOYSA-N
XLogP4.88
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 54.88
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-fluoroanilino]-7-ethylpurin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one (CID 121389937) is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)c(F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one?
The InChIKey is OMRVYIIWDRTVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c1-2-31-13-28-21-20(31)22(33)30-23(32(21)12-14-3-5-15(24)6-4-14)29-16-7-8-19(18(27)9-16)34-17(10-25)11-26/h3-9,13,17H,2,10-12H2,1H3,(H,29,30,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one?
3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)-3-fluoroanilino]-7-ethylpurin-6-one has a molecular weight of 491.90 g/mol, XLogP of 4.88, 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-fluoroanilino]-7-ethylpurin-6-one is sourced from PubChem (CID 121389937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).