N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C25H22N6S — CID 3758749

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nn(Cc2ccccc2)c(C)c1C=NNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C25H22N6S/c1-17-21(18(2)31(30-17)14-19-9-5-3-6-10-19)13-28-29-24-23-22(20-11-7-4-8-12-20)15-32-25(23)27-16-26-24/h3-13,15-16H,14H2,1-2H3,(H,26,27,29)
InChIKeyRQLSIHPOOCHSIE-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.67
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 3758749) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID3758749
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nn(Cc2ccccc2)c(C)c1C=NNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C25H22N6S/c1-17-21(18(2)31(30-17)14-19-9-5-3-6-10-19)13-28-29-24-23-22(20-11-7-4-8-12-20)15-32-25(23)27-16-26-24/h3-13,15-16H,14H2,1-2H3,(H,26,27,29)
InChIKeyRQLSIHPOOCHSIE-UHFFFAOYSA-N
XLogP5.67
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 3758749) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is Cc1nn(Cc2ccccc2)c(C)c1C=NNc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RQLSIHPOOCHSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-17-21(18(2)31(30-17)14-19-9-5-3-6-10-19)13-28-29-24-23-22(20-11-7-4-8-12-20)15-32-25(23)27-16-26-24/h3-13,15-16H,14H2,1-2H3,(H,26,27,29).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 438.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3758749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).