2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one

C18H18ClF3N6O2 — CID 24785124

IUPAC2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCC(F)=C(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C18H18ClF3N6O2/c1-8-6-24-11(9(2)13(8)30-3)7-28-16-12(14(19)25-17(23)26-16)27(18(28)29)5-4-10(20)15(21)22/h6H,4-5,7H2,1-3H3,(H2,23,25,26)
InChIKeyMVICQBGCVQGGAI-UHFFFAOYSA-N
MW442.83 g/mol
LogP3.37
Rot. Bonds6

About 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one (PubChem CID 24785124) has the molecular formula C18H18ClF3N6O2 and a molecular weight of 442.83 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one
PubChem CID24785124
Molecular FormulaC18H18ClF3N6O2
Molecular Weight442.83 g/mol
Exact Mass442.11
IUPAC Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCC(F)=C(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C18H18ClF3N6O2/c1-8-6-24-11(9(2)13(8)30-3)7-28-16-12(14(19)25-17(23)26-16)27(18(28)29)5-4-10(20)15(21)22/h6H,4-5,7H2,1-3H3,(H2,23,25,26)
InChIKeyMVICQBGCVQGGAI-UHFFFAOYSA-N
XLogP3.37
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one (CID 24785124) is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCC(F)=C(F)F)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one?
The InChIKey is MVICQBGCVQGGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O2/c1-8-6-24-11(9(2)13(8)30-3)7-28-16-12(14(19)25-17(23)26-16)27(18(28)29)5-4-10(20)15(21)22/h6H,4-5,7H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one?
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one has a molecular weight of 442.83 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3,4,4-trifluorobut-3-enyl)purin-8-one is sourced from PubChem (CID 24785124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).