[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C27H26N6O — CID 129453763

IUPAC[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cccc(Nc4ncccn4)c3)n2)c1
InChIInChI=1S/C27H26N6O/c1-19-6-2-7-20(14-19)15-23-17-28-18-24(31-23)25-10-4-13-33(25)26(34)21-8-3-9-22(16-21)32-27-29-11-5-12-30-27/h2-3,5-9,11-12,14,16-18,25H,4,10,13,15H2,1H3,(H,29,30,32)/t25-/m0/s1
InChIKeyBQNPEDQXSGFXJB-VWLOTQADSA-N
MW450.55 g/mol
LogP4.89
Rot. Bonds6

About [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 129453763) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID129453763
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cccc(Nc4ncccn4)c3)n2)c1
InChIInChI=1S/C27H26N6O/c1-19-6-2-7-20(14-19)15-23-17-28-18-24(31-23)25-10-4-13-33(25)26(34)21-8-3-9-22(16-21)32-27-29-11-5-12-30-27/h2-3,5-9,11-12,14,16-18,25H,4,10,13,15H2,1H3,(H,29,30,32)/t25-/m0/s1
InChIKeyBQNPEDQXSGFXJB-VWLOTQADSA-N
XLogP4.89
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 129454607
1-[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267974
[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 110151146
1-[[3-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 129458256
[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 110094589
1-[2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267976
[3-(pyridin-3-ylmethylamino)phenyl]-[(2R)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 124956459
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 132767695
1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 125008810
1-[2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 110094594
N-[3-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 125014411
(2,6-dipyridin-2-yl-4-pyridinyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 171673570

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 129453763) is [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cccc(Nc4ncccn4)c3)n2)c1.
What is the InChIKey of [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is BQNPEDQXSGFXJB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N6O/c1-19-6-2-7-20(14-19)15-23-17-28-18-24(31-23)25-10-4-13-33(25)26(34)21-8-3-9-22(16-21)32-27-29-11-5-12-30-27/h2-3,5-9,11-12,14,16-18,25H,4,10,13,15H2,1H3,(H,29,30,32)/t25-/m0/s1.
What are the key properties of [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 450.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 129453763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).