N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

C25H22N6S — CID 146025539

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(N/N=C/c4c(C)nn(-c5ccccc5)c4C)c23)cc1
InChIInChI=1S/C25H22N6S/c1-16-9-11-19(12-10-16)22-14-32-25-23(22)24(26-15-27-25)29-28-13-21-17(2)30-31(18(21)3)20-7-5-4-6-8-20/h4-15H,1-3H3,(H,26,27,29)/b28-13+
InChIKeyKCPOUOGTUWHVPU-XODNFHPESA-N
MW438.56 g/mol
LogP5.92
Rot. Bonds5

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 146025539) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID146025539
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(N/N=C/c4c(C)nn(-c5ccccc5)c4C)c23)cc1
InChIInChI=1S/C25H22N6S/c1-16-9-11-19(12-10-16)22-14-32-25-23(22)24(26-15-27-25)29-28-13-21-17(2)30-31(18(21)3)20-7-5-4-6-8-20/h4-15H,1-3H3,(H,26,27,29)/b28-13+
InChIKeyKCPOUOGTUWHVPU-XODNFHPESA-N
XLogP5.92
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.92
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-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 146025539) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2csc3ncnc(N/N=C/c4c(C)nn(-c5ccccc5)c4C)c23)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KCPOUOGTUWHVPU-XODNFHPESA-N. The full InChI is InChI=1S/C25H22N6S/c1-16-9-11-19(12-10-16)22-14-32-25-23(22)24(26-15-27-25)29-28-13-21-17(2)30-31(18(21)3)20-7-5-4-6-8-20/h4-15H,1-3H3,(H,26,27,29)/b28-13+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 438.56 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146025539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).