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

C26H28ClFN6 — CID 14013238

IUPAC6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine
SMILESFc1ccc(Cn2c(CC3CCN(CCNc4cc(Cl)ncn4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C26H28ClFN6/c27-24-16-25(31-18-30-24)29-11-14-33-12-9-19(10-13-33)15-26-32-22-3-1-2-4-23(22)34(26)17-20-5-7-21(28)8-6-20/h1-8,16,18-19H,9-15,17H2,(H,29,30,31)
InChIKeyUQTIDXOMBOUZJJ-UHFFFAOYSA-N
MW479.00 g/mol
LogP5.03
Rot. Bonds8

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

6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine (PubChem CID 14013238) has the molecular formula C26H28ClFN6 and a molecular weight of 479.00 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine
PubChem CID14013238
Molecular FormulaC26H28ClFN6
Molecular Weight479.00 g/mol
Exact Mass478.20
IUPAC Name6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine
SMILESFc1ccc(Cn2c(CC3CCN(CCNc4cc(Cl)ncn4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C26H28ClFN6/c27-24-16-25(31-18-30-24)29-11-14-33-12-9-19(10-13-33)15-26-32-22-3-1-2-4-23(22)34(26)17-20-5-7-21(28)8-6-20/h1-8,16,18-19H,9-15,17H2,(H,29,30,31)
InChIKeyUQTIDXOMBOUZJJ-UHFFFAOYSA-N
XLogP5.03
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine with MolForge

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CID 16122633

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine (CID 14013238) is 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine is Fc1ccc(Cn2c(CC3CCN(CCNc4cc(Cl)ncn4)CC3)nc3ccccc32)cc1.
What is the InChIKey of 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine?
The InChIKey is UQTIDXOMBOUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6/c27-24-16-25(31-18-30-24)29-11-14-33-12-9-19(10-13-33)15-26-32-22-3-1-2-4-23(22)34(26)17-20-5-7-21(28)8-6-20/h1-8,16,18-19H,9-15,17H2,(H,29,30,31).
What are the key properties of 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine?
6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine has a molecular weight of 479.00 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 14013238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).