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

C23H22ClF2N5O2 — CID 121389935

IUPAC3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF2N5O2/c1-2-30-14-27-21-20(30)22(32)29-23(31(21)13-15-3-5-16(24)6-4-15)28-17-7-9-18(10-8-17)33-19(11-25)12-26/h3-10,14,19H,2,11-13H2,1H3,(H,28,29,32)
InChIKeyKBIOIXYOLHOULM-UHFFFAOYSA-N
MW473.91 g/mol
LogP4.74
Rot. Bonds9

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

3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one (PubChem CID 121389935) has the molecular formula C23H22ClF2N5O2 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
PubChem CID121389935
Molecular FormulaC23H22ClF2N5O2
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF2N5O2/c1-2-30-14-27-21-20(30)22(32)29-23(31(21)13-15-3-5-16(24)6-4-15)28-17-7-9-18(10-8-17)33-19(11-25)12-26/h3-10,14,19H,2,11-13H2,1H3,(H,28,29,32)
InChIKeyKBIOIXYOLHOULM-UHFFFAOYSA-N
XLogP4.74
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.74
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)anilino]-7-ethylpurin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one (CID 121389935) is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
The InChIKey is KBIOIXYOLHOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2/c1-2-30-14-27-21-20(30)22(32)29-23(31(21)13-15-3-5-16(24)6-4-15)28-17-7-9-18(10-8-17)33-19(11-25)12-26/h3-10,14,19H,2,11-13H2,1H3,(H,28,29,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one has a molecular weight of 473.91 g/mol, XLogP of 4.74, 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)anilino]-7-ethylpurin-6-one is sourced from PubChem (CID 121389935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).