1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C34H41N9O — CID 25218693

IUPAC1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C34H41N9O/c1-44-29-5-3-2-4-23(29)19-30-38-27-13-8-24(18-28(27)39-30)32-31-33(35)36-21-37-34(31)43(40-32)26-11-9-25(10-12-26)42-16-14-41(15-17-42)20-22-6-7-22/h2-5,8,13,18,21-22,25-26H,6-7,9-12,14-17,19-20H2,1H3,(H,38,39)(H2,35,36,37)
InChIKeyBJSZKHZJEOKFJO-UHFFFAOYSA-N
MW591.76 g/mol
LogP5.06
Rot. Bonds8

About 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25218693) has the molecular formula C34H41N9O and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25218693
Molecular FormulaC34H41N9O
Molecular Weight591.76 g/mol
Exact Mass591.34
IUPAC Name1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C34H41N9O/c1-44-29-5-3-2-4-23(29)19-30-38-27-13-8-24(18-28(27)39-30)32-31-33(35)36-21-37-34(31)43(40-32)26-11-9-25(10-12-26)42-16-14-41(15-17-42)20-22-6-7-22/h2-5,8,13,18,21-22,25-26H,6-7,9-12,14-17,19-20H2,1H3,(H,38,39)(H2,35,36,37)
InChIKeyBJSZKHZJEOKFJO-UHFFFAOYSA-N
XLogP5.06
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 25218693) is 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BJSZKHZJEOKFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O/c1-44-29-5-3-2-4-23(29)19-30-38-27-13-8-24(18-28(27)39-30)32-31-33(35)36-21-37-34(31)43(40-32)26-11-9-25(10-12-26)42-16-14-41(15-17-42)20-22-6-7-22/h2-5,8,13,18,21-22,25-26H,6-7,9-12,14-17,19-20H2,1H3,(H,38,39)(H2,35,36,37).
What are the key properties of 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 591.76 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25218693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).