5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine

C24H19ClFN7 — CID 86299647

IUPAC5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine
SMILESNc1ncc(CNc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)cn1
InChIInChI=1S/C24H19ClFN7/c25-20-12-29-23(28-9-16-10-30-24(27)31-11-16)8-19(20)17-4-5-21-22(7-17)33(14-32-21)13-15-2-1-3-18(26)6-15/h1-8,10-12,14H,9,13H2,(H,28,29)(H2,27,30,31)
InChIKeyCWBVMBPFFZQWJP-UHFFFAOYSA-N
MW459.92 g/mol
LogP4.92
Rot. Bonds6

About 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine

5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine (PubChem CID 86299647) has the molecular formula C24H19ClFN7 and a molecular weight of 459.92 g/mol. Its IUPAC name is 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine
PubChem CID86299647
Molecular FormulaC24H19ClFN7
Molecular Weight459.92 g/mol
Exact Mass459.14
IUPAC Name5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine
SMILESNc1ncc(CNc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)cn1
InChIInChI=1S/C24H19ClFN7/c25-20-12-29-23(28-9-16-10-30-24(27)31-11-16)8-19(20)17-4-5-21-22(7-17)33(14-32-21)13-15-2-1-3-18(26)6-15/h1-8,10-12,14H,9,13H2,(H,28,29)(H2,27,30,31)
InChIKeyCWBVMBPFFZQWJP-UHFFFAOYSA-N
XLogP4.92
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine (CID 86299647) is 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine is Nc1ncc(CNc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)cn1.
What is the InChIKey of 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine?
The InChIKey is CWBVMBPFFZQWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7/c25-20-12-29-23(28-9-16-10-30-24(27)31-11-16)8-19(20)17-4-5-21-22(7-17)33(14-32-21)13-15-2-1-3-18(26)6-15/h1-8,10-12,14H,9,13H2,(H,28,29)(H2,27,30,31).
What are the key properties of 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine?
5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine has a molecular weight of 459.92 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86299647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).