4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine

C23H20N8 — CID 45486763

IUPAC4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C23H20N8/c1-15(16-5-3-2-4-6-16)28-23-26-12-10-21(30-23)31-14-27-19-13-17(7-8-20(19)31)18-9-11-25-22(24)29-18/h2-15H,1H3,(H2,24,25,29)(H,26,28,30)/t15-/m0/s1
InChIKeyKJHDQWGKJLENOT-HNNXBMFYSA-N
MW408.47 g/mol
LogP4.03
Rot. Bonds5

About 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine

4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 45486763) has the molecular formula C23H20N8 and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID45486763
Molecular FormulaC23H20N8
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C23H20N8/c1-15(16-5-3-2-4-6-16)28-23-26-12-10-21(30-23)31-14-27-19-13-17(7-8-20(19)31)18-9-11-25-22(24)29-18/h2-15H,1H3,(H2,24,25,29)(H,26,28,30)/t15-/m0/s1
InChIKeyKJHDQWGKJLENOT-HNNXBMFYSA-N
XLogP4.03
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine (CID 45486763) is 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine is C[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is KJHDQWGKJLENOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N8/c1-15(16-5-3-2-4-6-16)28-23-26-12-10-21(30-23)31-14-27-19-13-17(7-8-20(19)31)18-9-11-25-22(24)29-18/h2-15H,1H3,(H2,24,25,29)(H,26,28,30)/t15-/m0/s1.
What are the key properties of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine?
4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 408.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 45486763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).