4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide

C25H25ClN8O — CID 110194603

IUPAC4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide
SMILESCCc1cccc(NC(=O)N2CCN(c3nc(N)nc4ncc(-c5ccc(Cl)cc5)nc34)CC2)c1
InChIInChI=1S/C25H25ClN8O/c1-2-16-4-3-5-19(14-16)29-25(35)34-12-10-33(11-13-34)23-21-22(31-24(27)32-23)28-15-20(30-21)17-6-8-18(26)9-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,29,35)(H2,27,28,31,32)
InChIKeyYDIBNTKAGVJVDO-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.24
Rot. Bonds4

About 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide

4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide (PubChem CID 110194603) has the molecular formula C25H25ClN8O and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide
PubChem CID110194603
Molecular FormulaC25H25ClN8O
Molecular Weight488.98 g/mol
Exact Mass488.18
IUPAC Name4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide
SMILESCCc1cccc(NC(=O)N2CCN(c3nc(N)nc4ncc(-c5ccc(Cl)cc5)nc34)CC2)c1
InChIInChI=1S/C25H25ClN8O/c1-2-16-4-3-5-19(14-16)29-25(35)34-12-10-33(11-13-34)23-21-22(31-24(27)32-23)28-15-20(30-21)17-6-8-18(26)9-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,29,35)(H2,27,28,31,32)
InChIKeyYDIBNTKAGVJVDO-UHFFFAOYSA-N
XLogP4.24
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide (CID 110194603) is 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide is CCc1cccc(NC(=O)N2CCN(c3nc(N)nc4ncc(-c5ccc(Cl)cc5)nc34)CC2)c1.
What is the InChIKey of 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide?
The InChIKey is YDIBNTKAGVJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O/c1-2-16-4-3-5-19(14-16)29-25(35)34-12-10-33(11-13-34)23-21-22(31-24(27)32-23)28-15-20(30-21)17-6-8-18(26)9-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,29,35)(H2,27,28,31,32).
What are the key properties of 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide?
4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 110194603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).