1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H30N8OS — CID 25218686

IUPAC1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H30N8OS/c28-26-24-25(17-3-8-21-22(14-17)32-23(31-21)15-20-2-1-13-37-20)33-35(27(24)30-16-29-26)19-6-4-18(5-7-19)34-9-11-36-12-10-34/h1-3,8,13-14,16,18-19H,4-7,9-12,15H2,(H,31,32)(H2,28,29,30)
InChIKeyFNIODIAGYLWZRY-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.42
Rot. Bonds5

About 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25218686) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25218686
Molecular FormulaC27H30N8OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC Name1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H30N8OS/c28-26-24-25(17-3-8-21-22(14-17)32-23(31-21)15-20-2-1-13-37-20)33-35(27(24)30-16-29-26)19-6-4-18(5-7-19)34-9-11-36-12-10-34/h1-3,8,13-14,16,18-19H,4-7,9-12,15H2,(H,31,32)(H2,28,29,30)
InChIKeyFNIODIAGYLWZRY-UHFFFAOYSA-N
XLogP4.42
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 25218686) is 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FNIODIAGYLWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8OS/c28-26-24-25(17-3-8-21-22(14-17)32-23(31-21)15-20-2-1-13-37-20)33-35(27(24)30-16-29-26)19-6-4-18(5-7-19)34-9-11-36-12-10-34/h1-3,8,13-14,16,18-19H,4-7,9-12,15H2,(H,31,32)(H2,28,29,30).
What are the key properties of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 514.66 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25218686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).