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

C19H22ClN7O2 — CID 42667808

IUPACethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C19H22ClN7O2/c1-3-29-19(28)27-10-8-26(9-11-27)18-22-15(12-6-4-5-7-13(12)20)14-16(21)25(2)24-17(14)23-18/h4-7H,3,8-11,21H2,1-2H3
InChIKeyYTLBYOHHKAIKLR-UHFFFAOYSA-N
MW415.89 g/mol
LogP2.54
Rot. Bonds3

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

ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 42667808) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID42667808
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Nameethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C19H22ClN7O2/c1-3-29-19(28)27-10-8-26(9-11-27)18-22-15(12-6-4-5-7-13(12)20)14-16(21)25(2)24-17(14)23-18/h4-7H,3,8-11,21H2,1-2H3
InChIKeyYTLBYOHHKAIKLR-UHFFFAOYSA-N
XLogP2.54
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 42667808) is ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3c(N)n(C)nc3n2)CC1.
What is the InChIKey of ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is YTLBYOHHKAIKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c1-3-29-19(28)27-10-8-26(9-11-27)18-22-15(12-6-4-5-7-13(12)20)14-16(21)25(2)24-17(14)23-18/h4-7H,3,8-11,21H2,1-2H3.
What are the key properties of ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 415.89 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 42667808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).