4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine

C28H29N9 — CID 59924747

IUPAC4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4cc(N5CCCCC5)nc(N)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C28H29N9/c1-19(20-8-4-2-5-9-20)32-28-30-13-12-25(35-28)37-18-31-23-16-21(10-11-24(23)37)22-17-26(34-27(29)33-22)36-14-6-3-7-15-36/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3,(H2,29,33,34)(H,30,32,35)/t19-/m0/s1
InChIKeyUFGRXJBQSPKKII-IBGZPJMESA-N
MW491.60 g/mol
LogP5.02
Rot. Bonds6

About 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine

4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine (PubChem CID 59924747) has the molecular formula C28H29N9 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine
PubChem CID59924747
Molecular FormulaC28H29N9
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4cc(N5CCCCC5)nc(N)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C28H29N9/c1-19(20-8-4-2-5-9-20)32-28-30-13-12-25(35-28)37-18-31-23-16-21(10-11-24(23)37)22-17-26(34-27(29)33-22)36-14-6-3-7-15-36/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3,(H2,29,33,34)(H,30,32,35)/t19-/m0/s1
InChIKeyUFGRXJBQSPKKII-IBGZPJMESA-N
XLogP5.02
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-6-piperidin-1-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine (CID 59924747) is 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine is C[C@H](Nc1nccc(-n2cnc3cc(-c4cc(N5CCCCC5)nc(N)n4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine?
The InChIKey is UFGRXJBQSPKKII-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N9/c1-19(20-8-4-2-5-9-20)32-28-30-13-12-25(35-28)37-18-31-23-16-21(10-11-24(23)37)22-17-26(34-27(29)33-22)36-14-6-3-7-15-36/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3,(H2,29,33,34)(H,30,32,35)/t19-/m0/s1.
What are the key properties of 4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine?
4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]-6-piperidin-1-ylpyrimidin-2-amine has a molecular weight of 491.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-6-piperidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 59924747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).