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

C21H18N6OS — CID 59130360

IUPAC4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc(OCCNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H18N6OS/c1-2-4-16(5-3-1)28-10-9-22-21-25-18-8-11-29-19(18)20(26-21)24-15-6-7-17-14(12-15)13-23-27-17/h1-8,11-13H,9-10H2,(H,23,27)(H2,22,24,25,26)
InChIKeyLMBZWBONVKZWHO-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.80
Rot. Bonds7

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

4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130360) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130360
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc(OCCNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H18N6OS/c1-2-4-16(5-3-1)28-10-9-22-21-25-18-8-11-29-19(18)20(26-21)24-15-6-7-17-14(12-15)13-23-27-17/h1-8,11-13H,9-10H2,(H,23,27)(H2,22,24,25,26)
InChIKeyLMBZWBONVKZWHO-UHFFFAOYSA-N
XLogP4.80
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130360) is 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1ccc(OCCNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is LMBZWBONVKZWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-2-4-16(5-3-1)28-10-9-22-21-25-18-8-11-29-19(18)20(26-21)24-15-6-7-17-14(12-15)13-23-27-17/h1-8,11-13H,9-10H2,(H,23,27)(H2,22,24,25,26).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 402.48 g/mol, XLogP of 4.80, 7 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-(2-phenoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).