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

C25H18N6OS — CID 59130379

IUPAC4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc(Oc2cccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2)cc1
InChIInChI=1S/C25H18N6OS/c1-2-6-19(7-3-1)32-20-8-4-5-17(14-20)28-25-29-22-11-12-33-23(22)24(30-25)27-18-9-10-21-16(13-18)15-26-31-21/h1-15H,(H,26,31)(H2,27,28,29,30)
InChIKeyNLXUAIQRVUSLDA-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.85
Rot. Bonds6

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

4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130379) has the molecular formula C25H18N6OS and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130379
Molecular FormulaC25H18N6OS
Molecular Weight450.53 g/mol
Exact Mass450.13
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc(Oc2cccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2)cc1
InChIInChI=1S/C25H18N6OS/c1-2-6-19(7-3-1)32-20-8-4-5-17(14-20)28-25-29-22-11-12-33-23(22)24(30-25)27-18-9-10-21-16(13-18)15-26-31-21/h1-15H,(H,26,31)(H2,27,28,29,30)
InChIKeyNLXUAIQRVUSLDA-UHFFFAOYSA-N
XLogP6.85
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130379) is 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1ccc(Oc2cccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NLXUAIQRVUSLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6OS/c1-2-6-19(7-3-1)32-20-8-4-5-17(14-20)28-25-29-22-11-12-33-23(22)24(30-25)27-18-9-10-21-16(13-18)15-26-31-21/h1-15H,(H,26,31)(H2,27,28,29,30).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 450.53 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).