(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate

C25H24ClN7O4 — CID 11329883

IUPAC(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Oc5ccccc5Cl)CC4)c3n2)cc1OC
InChIInChI=1S/C25H24ClN7O4/c1-35-19-8-7-15(13-20(19)36-2)17-14-28-22-21(29-17)23(31-24(27)30-22)32-9-11-33(12-10-32)25(34)37-18-6-4-3-5-16(18)26/h3-8,13-14H,9-12H2,1-2H3,(H2,27,28,30,31)
InChIKeyXNACEACTLXVREL-UHFFFAOYSA-N
MW521.97 g/mol
LogP3.66
Rot. Bonds5

About (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate

(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate (PubChem CID 11329883) has the molecular formula C25H24ClN7O4 and a molecular weight of 521.97 g/mol. Its IUPAC name is (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate
PubChem CID11329883
Molecular FormulaC25H24ClN7O4
Molecular Weight521.97 g/mol
Exact Mass521.16
IUPAC Name(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Oc5ccccc5Cl)CC4)c3n2)cc1OC
InChIInChI=1S/C25H24ClN7O4/c1-35-19-8-7-15(13-20(19)36-2)17-14-28-22-21(29-17)23(31-24(27)30-22)32-9-11-33(12-10-32)25(34)37-18-6-4-3-5-16(18)26/h3-8,13-14H,9-12H2,1-2H3,(H2,27,28,30,31)
InChIKeyXNACEACTLXVREL-UHFFFAOYSA-N
XLogP3.66
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide
CID 11318021
4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 11785248
4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11364490
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 11237571
6-(3,4-dimethoxyphenyl)-4-(4-pentylpiperazin-1-yl)pteridin-2-amine
CID 69458973
4-(4-cyclopentylpiperazin-1-yl)-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11453334
6-(3,4-dimethoxyphenyl)-4-[4-(3-propylphenyl)piperazin-1-yl]pteridin-2-amine
CID 11752087
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-cyano-N'-(4-methylphenyl)piperazine-1-carboximidamide
CID 110171974
4-[4-(2-aminopentyl)piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 69461952
1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one
CID 110171971
1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one
CID 69451906
4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 110194609

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate (CID 11329883) is (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)Oc5ccccc5Cl)CC4)c3n2)cc1OC.
What is the InChIKey of (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate?
The InChIKey is XNACEACTLXVREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O4/c1-35-19-8-7-15(13-20(19)36-2)17-14-28-22-21(29-17)23(31-24(27)30-22)32-9-11-33(12-10-32)25(34)37-18-6-4-3-5-16(18)26/h3-8,13-14H,9-12H2,1-2H3,(H2,27,28,30,31).
What are the key properties of (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate?
(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate has a molecular weight of 521.97 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11329883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).