4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C24H24N8S — CID 167166261

IUPAC4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C24H24N8S/c1-31-9-11-32(12-10-31)19-6-4-17(5-7-19)27-24-28-20-8-13-33-22(20)23(29-24)26-18-3-2-16-15-25-30-21(16)14-18/h2-8,13-15H,9-12H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyYRBQQEIOYAIHFP-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.81
Rot. Bonds5

About 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 167166261) has the molecular formula C24H24N8S and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID167166261
Molecular FormulaC24H24N8S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C24H24N8S/c1-31-9-11-32(12-10-31)19-6-4-17(5-7-19)27-24-28-20-8-13-33-22(20)23(29-24)26-18-3-2-16-15-25-30-21(16)14-18/h2-8,13-15H,9-12H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyYRBQQEIOYAIHFP-UHFFFAOYSA-N
XLogP4.81
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 167166261) is 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4sccc4n3)cc2)CC1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is YRBQQEIOYAIHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8S/c1-31-9-11-32(12-10-31)19-6-4-17(5-7-19)27-24-28-20-8-13-33-22(20)23(29-24)26-18-3-2-16-15-25-30-21(16)14-18/h2-8,13-15H,9-12H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 456.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).