4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine

C18H15Cl3FN7O2S — CID 157276238

IUPAC4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine
SMILESCc1nc(Cl)c(N)c(Cl)n1.Cc1nc(Cl)c2[nH]c(N)c(S(=O)(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C13H10ClFN4O2S.C5H5Cl2N3/c1-6-17-9-10(12(14)18-6)19-13(16)11(9)22(20,21)8-4-2-3-7(15)5-8;1-2-9-4(6)3(8)5(7)10-2/h2-5,19H,16H2,1H3;8H2,1H3
InChIKeyAZDFZHPVFRPICP-UHFFFAOYSA-N
MW518.79 g/mol
LogP4.15
Rot. Bonds2

About 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine

4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine (PubChem CID 157276238) has the molecular formula C18H15Cl3FN7O2S and a molecular weight of 518.79 g/mol. Its IUPAC name is 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine.

Molecular Properties

Compound Name4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine
PubChem CID157276238
Molecular FormulaC18H15Cl3FN7O2S
Molecular Weight518.79 g/mol
Exact Mass517.01
IUPAC Name4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine
SMILESCc1nc(Cl)c(N)c(Cl)n1.Cc1nc(Cl)c2[nH]c(N)c(S(=O)(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C13H10ClFN4O2S.C5H5Cl2N3/c1-6-17-9-10(12(14)18-6)19-13(16)11(9)22(20,21)8-4-2-3-7(15)5-8;1-2-9-4(6)3(8)5(7)10-2/h2-5,19H,16H2,1H3;8H2,1H3
InChIKeyAZDFZHPVFRPICP-UHFFFAOYSA-N
XLogP4.15
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.79
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine?
The IUPAC name of 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine (CID 157276238) is 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine.
What is the SMILES notation for 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine?
The canonical SMILES for 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine is Cc1nc(Cl)c(N)c(Cl)n1.Cc1nc(Cl)c2[nH]c(N)c(S(=O)(=O)c3cccc(F)c3)c2n1.
What is the InChIKey of 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine?
The InChIKey is AZDFZHPVFRPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2S.C5H5Cl2N3/c1-6-17-9-10(12(14)18-6)19-13(16)11(9)22(20,21)8-4-2-3-7(15)5-8;1-2-9-4(6)3(8)5(7)10-2/h2-5,19H,16H2,1H3;8H2,1H3.
What are the key properties of 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine?
4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine has a molecular weight of 518.79 g/mol, XLogP of 4.15, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-fluorophenyl)sulfonyl-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine;4,6-dichloro-2-methylpyrimidin-5-amine is sourced from PubChem (CID 157276238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).