ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate

C33H39N9O3 — CID 25218690

IUPACethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C33H39N9O3/c1-3-45-33(43)41-16-14-40(15-17-41)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(39-42)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)44-2/h4-8,13,18,20,23-24H,3,9-12,14-17,19H2,1-2H3,(H,37,38)(H2,34,35,36)
InChIKeyIWSFWGQTDDJZPR-UHFFFAOYSA-N
MW609.74 g/mol
LogP4.81
Rot. Bonds7

About ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate

ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 25218690) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate
PubChem CID25218690
Molecular FormulaC33H39N9O3
Molecular Weight609.74 g/mol
Exact Mass609.32
IUPAC Nameethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C33H39N9O3/c1-3-45-33(43)41-16-14-40(15-17-41)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(39-42)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)44-2/h4-8,13,18,20,23-24H,3,9-12,14-17,19H2,1-2H3,(H,37,38)(H2,34,35,36)
InChIKeyIWSFWGQTDDJZPR-UHFFFAOYSA-N
XLogP4.81
TPSA140.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.74
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate (CID 25218690) is ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCC(n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is IWSFWGQTDDJZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-3-45-33(43)41-16-14-40(15-17-41)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(39-42)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)44-2/h4-8,13,18,20,23-24H,3,9-12,14-17,19H2,1-2H3,(H,37,38)(H2,34,35,36).
What are the key properties of ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 609.74 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 25218690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).