ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

C20H25N7O3 — CID 42667617

IUPACethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C20H25N7O3/c1-4-30-20(28)27-11-9-26(10-12-27)19-22-16(13-5-7-14(29-3)8-6-13)15-17(21)25(2)24-18(15)23-19/h5-8H,4,9-12,21H2,1-3H3
InChIKeyZNVBPHGUABYVSV-UHFFFAOYSA-N
MW411.47 g/mol
LogP1.90
Rot. Bonds4

About ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 42667617) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID42667617
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Nameethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C20H25N7O3/c1-4-30-20(28)27-11-9-26(10-12-27)19-22-16(13-5-7-14(29-3)8-6-13)15-17(21)25(2)24-18(15)23-19/h5-8H,4,9-12,21H2,1-3H3
InChIKeyZNVBPHGUABYVSV-UHFFFAOYSA-N
XLogP1.90
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667808
ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42669080
2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668172
4-(4-fluorophenyl)-2-methyl-6-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667995
[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669359
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667553
4-(3-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808342
2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667587
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 42667617) is ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)c3c(N)n(C)nc3n2)CC1.
What is the InChIKey of ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is ZNVBPHGUABYVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-4-30-20(28)27-11-9-26(10-12-27)19-22-16(13-5-7-14(29-3)8-6-13)15-17(21)25(2)24-18(15)23-19/h5-8H,4,9-12,21H2,1-3H3.
What are the key properties of ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 42667617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).