2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C25H17ClN6OS — CID 10128081

IUPAC2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ccc(Oc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cc1
InChIInChI=1S/C25H17ClN6OS/c26-16-1-6-19(7-2-16)33-20-8-3-17(4-9-20)29-25-30-22-11-12-34-23(22)24(31-25)28-18-5-10-21-15(13-18)14-27-32-21/h1-14H,(H,27,32)(H2,28,29,30,31)
InChIKeyURFQABJIYGLVSI-UHFFFAOYSA-N
MW484.97 g/mol
LogP7.50
Rot. Bonds6

About 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10128081) has the molecular formula C25H17ClN6OS and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10128081
Molecular FormulaC25H17ClN6OS
Molecular Weight484.97 g/mol
Exact Mass484.09
IUPAC Name2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1ccc(Oc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cc1
InChIInChI=1S/C25H17ClN6OS/c26-16-1-6-19(7-2-16)33-20-8-3-17(4-9-20)29-25-30-22-11-12-34-23(22)24(31-25)28-18-5-10-21-15(13-18)14-27-32-21/h1-14H,(H,27,32)(H2,28,29,30,31)
InChIKeyURFQABJIYGLVSI-UHFFFAOYSA-N
XLogP7.50
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10128081) is 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Clc1ccc(Oc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cc1.
What is the InChIKey of 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is URFQABJIYGLVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6OS/c26-16-1-6-19(7-2-16)33-20-8-3-17(4-9-20)29-25-30-22-11-12-34-23(22)24(31-25)28-18-5-10-21-15(13-18)14-27-32-21/h1-14H,(H,27,32)(H2,28,29,30,31).
What are the key properties of 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 484.97 g/mol, XLogP of 7.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chlorophenoxy)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10128081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).