N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine

C17H15N3O2S — CID 165113737

IUPACN-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
SMILESC#Cc1csc2c(NCc3ccc(OC)cc3OC)ncnc12
InChIInChI=1S/C17H15N3O2S/c1-4-11-9-23-16-15(11)19-10-20-17(16)18-8-12-5-6-13(21-2)7-14(12)22-3/h1,5-7,9-10H,8H2,2-3H3,(H,18,19,20)
InChIKeyPOYICUXEUZABPQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.30
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 165113737) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
PubChem CID165113737
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
SMILESC#Cc1csc2c(NCc3ccc(OC)cc3OC)ncnc12
InChIInChI=1S/C17H15N3O2S/c1-4-11-9-23-16-15(11)19-10-20-17(16)18-8-12-5-6-13(21-2)7-14(12)22-3/h1,5-7,9-10H,8H2,2-3H3,(H,18,19,20)
InChIKeyPOYICUXEUZABPQ-UHFFFAOYSA-N
XLogP3.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171090745
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
CID 171535788
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
N-[(2,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 63363217

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine (CID 165113737) is N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine is C#Cc1csc2c(NCc3ccc(OC)cc3OC)ncnc12.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is POYICUXEUZABPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-4-11-9-23-16-15(11)19-10-20-17(16)18-8-12-5-6-13(21-2)7-14(12)22-3/h1,5-7,9-10H,8H2,2-3H3,(H,18,19,20).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 325.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 165113737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).