6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

C27H33N9O — CID 129261565

IUPAC6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCOc1c(NC2CCC2)ncnc1-c1ccc2nc(Nc3cc(C(C)N4CCNCC4)ccn3)[nH]c2c1
InChIInChI=1S/C27H33N9O/c1-17(36-12-10-28-11-13-36)18-8-9-29-23(15-18)35-27-33-21-7-6-19(14-22(21)34-27)24-25(37-2)26(31-16-30-24)32-20-4-3-5-20/h6-9,14-17,20,28H,3-5,10-13H2,1-2H3,(H,30,31,32)(H2,29,33,34,35)
InChIKeyWLILNJKNOGFNBP-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.10
Rot. Bonds8

About 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 129261565) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID129261565
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCOc1c(NC2CCC2)ncnc1-c1ccc2nc(Nc3cc(C(C)N4CCNCC4)ccn3)[nH]c2c1
InChIInChI=1S/C27H33N9O/c1-17(36-12-10-28-11-13-36)18-8-9-29-23(15-18)35-27-33-21-7-6-19(14-22(21)34-27)24-25(37-2)26(31-16-30-24)32-20-4-3-5-20/h6-9,14-17,20,28H,3-5,10-13H2,1-2H3,(H,30,31,32)(H2,29,33,34,35)
InChIKeyWLILNJKNOGFNBP-UHFFFAOYSA-N
XLogP4.10
TPSA115.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (CID 129261565) is 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is COc1c(NC2CCC2)ncnc1-c1ccc2nc(Nc3cc(C(C)N4CCNCC4)ccn3)[nH]c2c1.
What is the InChIKey of 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is WLILNJKNOGFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-17(36-12-10-28-11-13-36)18-8-9-29-23(15-18)35-27-33-21-7-6-19(14-22(21)34-27)24-25(37-2)26(31-16-30-24)32-20-4-3-5-20/h6-9,14-17,20,28H,3-5,10-13H2,1-2H3,(H,30,31,32)(H2,29,33,34,35).
What are the key properties of 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 499.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclobutylamino)-5-methoxypyrimidin-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129261565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).