N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

C19H17ClN4O — CID 16627255

IUPACN-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(Cc2ccco2)c2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C19H17ClN4O/c1-12-13(2)24(10-16-7-4-8-25-16)19-17(12)18(21-11-22-19)23-15-6-3-5-14(20)9-15/h3-9,11H,10H2,1-2H3,(H,21,22,23)
InChIKeyPVRDUYAWVAFNMD-UHFFFAOYSA-N
MW352.83 g/mol
LogP5.09
Rot. Bonds4

About N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 16627255) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID16627255
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC NameN-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(Cc2ccco2)c2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C19H17ClN4O/c1-12-13(2)24(10-16-7-4-8-25-16)19-17(12)18(21-11-22-19)23-15-6-3-5-14(20)9-15/h3-9,11H,10H2,1-2H3,(H,21,22,23)
InChIKeyPVRDUYAWVAFNMD-UHFFFAOYSA-N
XLogP5.09
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.83
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 16627255) is N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(Cc2ccco2)c2ncnc(Nc3cccc(Cl)c3)c12.
What is the InChIKey of N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PVRDUYAWVAFNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-12-13(2)24(10-16-7-4-8-25-16)19-17(12)18(21-11-22-19)23-15-6-3-5-14(20)9-15/h3-9,11H,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 352.83 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 16627255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).