5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine

C21H26ClFN6 — CID 24804549

IUPAC5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILESCc1nc(NCCCC2CCN(C)CC2)ncc1-c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C21H26ClFN6/c1-13-15(20-27-18-10-16(22)17(23)11-19(18)28-20)12-25-21(26-13)24-7-3-4-14-5-8-29(2)9-6-14/h10-12,14H,3-9H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGQNAJZVSAIWLAV-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.65
Rot. Bonds6

About 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine

5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (PubChem CID 24804549) has the molecular formula C21H26ClFN6 and a molecular weight of 416.93 g/mol. Its IUPAC name is 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
PubChem CID24804549
Molecular FormulaC21H26ClFN6
Molecular Weight416.93 g/mol
Exact Mass416.19
IUPAC Name5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
SMILESCc1nc(NCCCC2CCN(C)CC2)ncc1-c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C21H26ClFN6/c1-13-15(20-27-18-10-16(22)17(23)11-19(18)28-20)12-25-21(26-13)24-7-3-4-14-5-8-29(2)9-6-14/h10-12,14H,3-9H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGQNAJZVSAIWLAV-UHFFFAOYSA-N
XLogP4.65
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine (CID 24804549) is 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is Cc1nc(NCCCC2CCN(C)CC2)ncc1-c1nc2cc(Cl)c(F)cc2[nH]1.
What is the InChIKey of 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
The InChIKey is GQNAJZVSAIWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6/c1-13-15(20-27-18-10-16(22)17(23)11-19(18)28-20)12-25-21(26-13)24-7-3-4-14-5-8-29(2)9-6-14/h10-12,14H,3-9H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine?
5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine has a molecular weight of 416.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 24804549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).