4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine

C18H15Cl2N5OS — CID 24968056

IUPAC4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESCC(COc1cc(Cl)cc(Cl)c1-c1nc(N)nc2sccc12)n1cccn1
InChIInChI=1S/C18H15Cl2N5OS/c1-10(25-5-2-4-22-25)9-26-14-8-11(19)7-13(20)15(14)16-12-3-6-27-17(12)24-18(21)23-16/h2-8,10H,9H2,1H3,(H2,21,23,24)
InChIKeyLNRZIXMLZAPFNI-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.08
Rot. Bonds5

About 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine

4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine (PubChem CID 24968056) has the molecular formula C18H15Cl2N5OS and a molecular weight of 420.33 g/mol. Its IUPAC name is 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine
PubChem CID24968056
Molecular FormulaC18H15Cl2N5OS
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Name4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESCC(COc1cc(Cl)cc(Cl)c1-c1nc(N)nc2sccc12)n1cccn1
InChIInChI=1S/C18H15Cl2N5OS/c1-10(25-5-2-4-22-25)9-26-14-8-11(19)7-13(20)15(14)16-12-3-6-27-17(12)24-18(21)23-16/h2-8,10H,9H2,1H3,(H2,21,23,24)
InChIKeyLNRZIXMLZAPFNI-UHFFFAOYSA-N
XLogP5.08
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine (CID 24968056) is 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine is CC(COc1cc(Cl)cc(Cl)c1-c1nc(N)nc2sccc12)n1cccn1.
What is the InChIKey of 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is LNRZIXMLZAPFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5OS/c1-10(25-5-2-4-22-25)9-26-14-8-11(19)7-13(20)15(14)16-12-3-6-27-17(12)24-18(21)23-16/h2-8,10H,9H2,1H3,(H2,21,23,24).
What are the key properties of 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine?
4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 420.33 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 24968056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).