4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine

C27H30ClFN6 — CID 14013233

IUPAC4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(Cl)nc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C27H30ClFN6/c1-19-16-25(28)33-27(31-19)30-12-15-34-13-10-20(11-14-34)17-26-32-23-4-2-3-5-24(23)35(26)18-21-6-8-22(29)9-7-21/h2-9,16,20H,10-15,17-18H2,1H3,(H,30,31,33)
InChIKeyIEDIYHAIPQKWGF-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.34
Rot. Bonds8

About 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine

4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine (PubChem CID 14013233) has the molecular formula C27H30ClFN6 and a molecular weight of 493.03 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine
PubChem CID14013233
Molecular FormulaC27H30ClFN6
Molecular Weight493.03 g/mol
Exact Mass492.22
IUPAC Name4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(Cl)nc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C27H30ClFN6/c1-19-16-25(28)33-27(31-19)30-12-15-34-13-10-20(11-14-34)17-26-32-23-4-2-3-5-24(23)35(26)18-21-6-8-22(29)9-7-21/h2-9,16,20H,10-15,17-18H2,1H3,(H,30,31,33)
InChIKeyIEDIYHAIPQKWGF-UHFFFAOYSA-N
XLogP5.34
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine (CID 14013233) is 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine is Cc1cc(Cl)nc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine?
The InChIKey is IEDIYHAIPQKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6/c1-19-16-25(28)33-27(31-19)30-12-15-34-13-10-20(11-14-34)17-26-32-23-4-2-3-5-24(23)35(26)18-21-6-8-22(29)9-7-21/h2-9,16,20H,10-15,17-18H2,1H3,(H,30,31,33).
What are the key properties of 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine?
4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine has a molecular weight of 493.03 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 14013233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).