4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide

C26H23Cl2FN6S — CID 87621235

IUPAC4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1ccc(-c2ccc3nc(CCl)nc(N4CCN(C(=S)NCc5ccccc5Cl)CC4)c3n2)cc1
InChIInChI=1S/C26H23Cl2FN6S/c27-15-23-31-22-10-9-21(17-5-7-19(29)8-6-17)32-24(22)25(33-23)34-11-13-35(14-12-34)26(36)30-16-18-3-1-2-4-20(18)28/h1-10H,11-16H2,(H,30,36)
InChIKeyCJEIXPXGPISAEK-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.42
Rot. Bonds5

About 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide

4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 87621235) has the molecular formula C26H23Cl2FN6S and a molecular weight of 541.48 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID87621235
Molecular FormulaC26H23Cl2FN6S
Molecular Weight541.48 g/mol
Exact Mass540.11
IUPAC Name4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1ccc(-c2ccc3nc(CCl)nc(N4CCN(C(=S)NCc5ccccc5Cl)CC4)c3n2)cc1
InChIInChI=1S/C26H23Cl2FN6S/c27-15-23-31-22-10-9-21(17-5-7-19(29)8-6-17)32-24(22)25(33-23)34-11-13-35(14-12-34)26(36)30-16-18-3-1-2-4-20(18)28/h1-10H,11-16H2,(H,30,36)
InChIKeyCJEIXPXGPISAEK-UHFFFAOYSA-N
XLogP5.42
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide (CID 87621235) is 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide is Fc1ccc(-c2ccc3nc(CCl)nc(N4CCN(C(=S)NCc5ccccc5Cl)CC4)c3n2)cc1.
What is the InChIKey of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is CJEIXPXGPISAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN6S/c27-15-23-31-22-10-9-21(17-5-7-19(29)8-6-17)32-24(22)25(33-23)34-11-13-35(14-12-34)26(36)30-16-18-3-1-2-4-20(18)28/h1-10H,11-16H2,(H,30,36).
What are the key properties of 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 541.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 87621235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).