4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine

C20H23N6O2PS — CID 155523359

IUPAC4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3sccc3n2)cn1
InChIInChI=1S/C20H23N6O2PS/c1-28-10-9-26-13-14(12-21-26)22-20-24-16-8-11-30-18(16)19(25-20)23-15-6-4-5-7-17(15)29(2,3)27/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,25)
InChIKeyALDRWCDJPBGKHM-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.27
Rot. Bonds8

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 155523359) has the molecular formula C20H23N6O2PS and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID155523359
Molecular FormulaC20H23N6O2PS
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3sccc3n2)cn1
InChIInChI=1S/C20H23N6O2PS/c1-28-10-9-26-13-14(12-21-26)22-20-24-16-8-11-30-18(16)19(25-20)23-15-6-4-5-7-17(15)29(2,3)27/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,25)
InChIKeyALDRWCDJPBGKHM-UHFFFAOYSA-N
XLogP4.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 155523359) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine is COCCn1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3sccc3n2)cn1.
What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is ALDRWCDJPBGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N6O2PS/c1-28-10-9-26-13-14(12-21-26)22-20-24-16-8-11-30-18(16)19(25-20)23-15-6-4-5-7-17(15)29(2,3)27/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 442.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155523359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).