2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine

C40H42Cl2F6N10 — CID 158436815

IUPAC2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CC(F)(F)C(F)(F)C2)c2ncn(Cc3ccccc3Cl)c2n1.CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H20ClF4N5.C20H22ClF2N5/c1-18(2,3)17-27-15-14(16(28-17)30-9-19(22,23)20(24,25)10-30)26-11-29(15)8-12-6-4-5-7-13(12)21;1-19(2,3)18-25-16(27-9-8-20(22,23)11-27)15-17(26-18)28(12-24-15)10-13-4-6-14(21)7-5-13/h4-7,11H,8-10H2,1-3H3;4-7,12H,8-11H2,1-3H3
InChIKeyHCIDYKMTCANAJA-UHFFFAOYSA-N
MW847.74 g/mol
LogP9.59
Rot. Bonds6

About 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine

2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine (PubChem CID 158436815) has the molecular formula C40H42Cl2F6N10 and a molecular weight of 847.74 g/mol. Its IUPAC name is 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
PubChem CID158436815
Molecular FormulaC40H42Cl2F6N10
Molecular Weight847.74 g/mol
Exact Mass846.29
IUPAC Name2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CC(F)(F)C(F)(F)C2)c2ncn(Cc3ccccc3Cl)c2n1.CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H20ClF4N5.C20H22ClF2N5/c1-18(2,3)17-27-15-14(16(28-17)30-9-19(22,23)20(24,25)10-30)26-11-29(15)8-12-6-4-5-7-13(12)21;1-19(2,3)18-25-16(27-9-8-20(22,23)11-27)15-17(26-18)28(12-24-15)10-13-4-6-14(21)7-5-13/h4-7,11H,8-10H2,1-3H3;4-7,12H,8-11H2,1-3H3
InChIKeyHCIDYKMTCANAJA-UHFFFAOYSA-N
XLogP9.59
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.74
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The IUPAC name of 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine (CID 158436815) is 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine.
What is the SMILES notation for 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The canonical SMILES for 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine is CC(C)(C)c1nc(N2CC(F)(F)C(F)(F)C2)c2ncn(Cc3ccccc3Cl)c2n1.CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The InChIKey is HCIDYKMTCANAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N5.C20H22ClF2N5/c1-18(2,3)17-27-15-14(16(28-17)30-9-19(22,23)20(24,25)10-30)26-11-29(15)8-12-6-4-5-7-13(12)21;1-19(2,3)18-25-16(27-9-8-20(22,23)11-27)15-17(26-18)28(12-24-15)10-13-4-6-14(21)7-5-13/h4-7,11H,8-10H2,1-3H3;4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine has a molecular weight of 847.74 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine is sourced from PubChem (CID 158436815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).