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

C24H27N7 — CID 59924739

IUPAC1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC[C@@H]4CCCN4)ccc32)n1)c1ccccc1
InChIInChI=1S/C24H27N7/c1-17(18-6-3-2-4-7-18)29-24-26-13-11-23(30-24)31-16-28-21-14-19(9-10-22(21)31)27-15-20-8-5-12-25-20/h2-4,6-7,9-11,13-14,16-17,20,25,27H,5,8,12,15H2,1H3,(H,26,29,30)/t17-,20-/m0/s1
InChIKeyVWMRADBQQMGMBK-PXNSSMCTSA-N
MW413.53 g/mol
LogP4.15
Rot. Bonds7

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

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine (PubChem CID 59924739) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
PubChem CID59924739
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(NC[C@@H]4CCCN4)ccc32)n1)c1ccccc1
InChIInChI=1S/C24H27N7/c1-17(18-6-3-2-4-7-18)29-24-26-13-11-23(30-24)31-16-28-21-14-19(9-10-22(21)31)27-15-20-8-5-12-25-20/h2-4,6-7,9-11,13-14,16-17,20,25,27H,5,8,12,15H2,1H3,(H,26,29,30)/t17-,20-/m0/s1
InChIKeyVWMRADBQQMGMBK-PXNSSMCTSA-N
XLogP4.15
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?
The IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine (CID 59924739) is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine.
What is the SMILES notation for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?
The canonical SMILES for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine is C[C@H](Nc1nccc(-n2cnc3cc(NC[C@@H]4CCCN4)ccc32)n1)c1ccccc1.
What is the InChIKey of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?
The InChIKey is VWMRADBQQMGMBK-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H27N7/c1-17(18-6-3-2-4-7-18)29-24-26-13-11-23(30-24)31-16-28-21-14-19(9-10-22(21)31)27-15-20-8-5-12-25-20/h2-4,6-7,9-11,13-14,16-17,20,25,27H,5,8,12,15H2,1H3,(H,26,29,30)/t17-,20-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine?
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine has a molecular weight of 413.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 59924739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).