4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one

C27H36F3N7OS — CID 143495507

IUPAC4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCCSc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C(C)CCN(CC)Cc2cnc(N)nc2)CC1
InChIInChI=1S/C27H36F3N7OS/c1-4-35(17-19-15-32-25(31)33-16-19)11-8-18(3)24(38)36-12-9-21(10-13-36)37-23-7-6-20(27(28,29)30)14-22(23)34-26(37)39-5-2/h6-7,14-16,18,21H,4-5,8-13,17H2,1-3H3,(H2,31,32,33)
InChIKeyFLPKJCGXVFCCFQ-UHFFFAOYSA-N
MW563.69 g/mol
LogP5.25
Rot. Bonds10

About 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one

4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one (PubChem CID 143495507) has the molecular formula C27H36F3N7OS and a molecular weight of 563.69 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one
PubChem CID143495507
Molecular FormulaC27H36F3N7OS
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCCSc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C(C)CCN(CC)Cc2cnc(N)nc2)CC1
InChIInChI=1S/C27H36F3N7OS/c1-4-35(17-19-15-32-25(31)33-16-19)11-8-18(3)24(38)36-12-9-21(10-13-36)37-23-7-6-20(27(28,29)30)14-22(23)34-26(37)39-5-2/h6-7,14-16,18,21H,4-5,8-13,17H2,1-3H3,(H2,31,32,33)
InChIKeyFLPKJCGXVFCCFQ-UHFFFAOYSA-N
XLogP5.25
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one (CID 143495507) is 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one is CCSc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C(C)CCN(CC)Cc2cnc(N)nc2)CC1.
What is the InChIKey of 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one?
The InChIKey is FLPKJCGXVFCCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7OS/c1-4-35(17-19-15-32-25(31)33-16-19)11-8-18(3)24(38)36-12-9-21(10-13-36)37-23-7-6-20(27(28,29)30)14-22(23)34-26(37)39-5-2/h6-7,14-16,18,21H,4-5,8-13,17H2,1-3H3,(H2,31,32,33).
What are the key properties of 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one?
4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one has a molecular weight of 563.69 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 143495507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).