4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide

C33H40N10O2 — CID 25218691

IUPAC4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C33H40N10O2/c1-40(2)33(44)42-16-14-41(15-17-42)23-9-11-24(12-10-23)43-32-29(31(34)35-20-36-32)30(39-43)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)45-3/h4-8,13,18,20,23-24H,9-12,14-17,19H2,1-3H3,(H,37,38)(H2,34,35,36)
InChIKeyFHQQNAHMJMQUKJ-UHFFFAOYSA-N
MW608.75 g/mol
LogP4.33
Rot. Bonds6

About 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 25218691) has the molecular formula C33H40N10O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID25218691
Molecular FormulaC33H40N10O2
Molecular Weight608.75 g/mol
Exact Mass608.33
IUPAC Name4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C33H40N10O2/c1-40(2)33(44)42-16-14-41(15-17-42)23-9-11-24(12-10-23)43-32-29(31(34)35-20-36-32)30(39-43)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)45-3/h4-8,13,18,20,23-24H,9-12,14-17,19H2,1-3H3,(H,37,38)(H2,34,35,36)
InChIKeyFHQQNAHMJMQUKJ-UHFFFAOYSA-N
XLogP4.33
TPSA134.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide (CID 25218691) is 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide is COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is FHQQNAHMJMQUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O2/c1-40(2)33(44)42-16-14-41(15-17-42)23-9-11-24(12-10-23)43-32-29(31(34)35-20-36-32)30(39-43)22-8-13-25-26(18-22)38-28(37-25)19-21-6-4-5-7-27(21)45-3/h4-8,13,18,20,23-24H,9-12,14-17,19H2,1-3H3,(H,37,38)(H2,34,35,36).
What are the key properties of 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 25218691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).