4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C26H27FN8O3 — CID 11156620

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H27FN8O3/c1-37-20-8-5-17(13-21(20)38-2)19-15-29-23-22(31-19)24(33-25(28)32-23)34-9-11-35(12-10-34)26(36)30-14-16-3-6-18(27)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,36)(H2,28,29,32,33)
InChIKeyWEIQKOLKYRYHGU-UHFFFAOYSA-N
MW518.55 g/mol
LogP2.86
Rot. Bonds6

About 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 11156620) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID11156620
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H27FN8O3/c1-37-20-8-5-17(13-21(20)38-2)19-15-29-23-22(31-19)24(33-25(28)32-23)34-9-11-35(12-10-34)26(36)30-14-16-3-6-18(27)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,36)(H2,28,29,32,33)
InChIKeyWEIQKOLKYRYHGU-UHFFFAOYSA-N
XLogP2.86
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 11156620) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is WEIQKOLKYRYHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-37-20-8-5-17(13-21(20)38-2)19-15-29-23-22(31-19)24(33-25(28)32-23)34-9-11-35(12-10-34)26(36)30-14-16-3-6-18(27)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,36)(H2,28,29,32,33).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11156620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).