5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine

C26H30N6O2S — CID 11846624

IUPAC5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H30N6O2S/c1-3-20-23(24(27)31-26(28)30-20)18-10-13-22-21(14-18)29-25(17-6-4-5-7-17)32(22)15-16-8-11-19(12-9-16)35(2,33)34/h8-14,17H,3-7,15H2,1-2H3,(H4,27,28,30,31)
InChIKeyVLHZQLDSBFPCII-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.33
Rot. Bonds6

About 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine

5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11846624) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11846624
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H30N6O2S/c1-3-20-23(24(27)31-26(28)30-20)18-10-13-22-21(14-18)29-25(17-6-4-5-7-17)32(22)15-16-8-11-19(12-9-16)35(2,33)34/h8-14,17H,3-7,15H2,1-2H3,(H4,27,28,30,31)
InChIKeyVLHZQLDSBFPCII-UHFFFAOYSA-N
XLogP4.33
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine (CID 11846624) is 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is VLHZQLDSBFPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-3-20-23(24(27)31-26(28)30-20)18-10-13-22-21(14-18)29-25(17-6-4-5-7-17)32(22)15-16-8-11-19(12-9-16)35(2,33)34/h8-14,17H,3-7,15H2,1-2H3,(H4,27,28,30,31).
What are the key properties of 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 490.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopentyl-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11846624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).