[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone

C25H32FN7OS — CID 21050142

IUPAC[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESCCSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H32FN7OS/c1-2-35-25-30-21-13-19(26)3-4-22(21)33(25)20-7-11-32(12-8-20)23(34)18-5-9-31(10-6-18)16-17-14-28-24(27)29-15-17/h3-4,13-15,18,20H,2,5-12,16H2,1H3,(H2,27,28,29)
InChIKeyJWDWNWVZEDYRDV-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.74
Rot. Bonds6

About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050142) has the molecular formula C25H32FN7OS and a molecular weight of 497.64 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID21050142
Molecular FormulaC25H32FN7OS
Molecular Weight497.64 g/mol
Exact Mass497.24
IUPAC Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESCCSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H32FN7OS/c1-2-35-25-30-21-13-19(26)3-4-22(21)33(25)20-7-11-32(12-8-20)23(34)18-5-9-31(10-6-18)16-17-14-28-24(27)29-15-17/h3-4,13-15,18,20H,2,5-12,16H2,1H3,(H2,27,28,29)
InChIKeyJWDWNWVZEDYRDV-UHFFFAOYSA-N
XLogP3.74
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050142) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone is CCSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is JWDWNWVZEDYRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7OS/c1-2-35-25-30-21-13-19(26)3-4-22(21)33(25)20-7-11-32(12-8-20)23(34)18-5-9-31(10-6-18)16-17-14-28-24(27)29-15-17/h3-4,13-15,18,20H,2,5-12,16H2,1H3,(H2,27,28,29).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 497.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).