5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C57H56Br2N16O4 — CID 157066654

IUPAC5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4ncc(-c5ccccc5)cn4)C3)c12.N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccc(Br)cc1.O=C(O)c1ncc(Br)cn1
InChIInChI=1S/C23H22N6O.C18H17BrN4O.C11H14N4.C5H3BrN2O2/c1-16-7-10-28-12-9-24-22(20(16)28)29-11-8-19(15-29)27-23(30)21-25-13-18(14-26-21)17-5-3-2-4-6-17;19-14-5-3-13(4-6-14)18(24)21-15-7-10-23(12-15)17-16-2-1-9-22(16)11-8-20-17;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;6-3-1-7-4(5(9)10)8-2-3/h2-7,9-10,12-14,19H,8,11,15H2,1H3,(H,27,30);1-6,8-9,11,15H,7,10,12H2,(H,21,24);1-2,4-5,7,9H,3,6,8,12H2;1-2H,(H,9,10)/t19-;15-;9-;/m000./s1
InChIKeyABYJNQQEGSUHPP-PBGIXQNQSA-N
MW1188.99 g/mol
LogP8.02
Rot. Bonds9

About 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 157066654) has the molecular formula C57H56Br2N16O4 and a molecular weight of 1188.99 g/mol. Its IUPAC name is 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
PubChem CID157066654
Molecular FormulaC57H56Br2N16O4
Molecular Weight1188.99 g/mol
Exact Mass1186.30
IUPAC Name5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4ncc(-c5ccccc5)cn4)C3)c12.N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccc(Br)cc1.O=C(O)c1ncc(Br)cn1
InChIInChI=1S/C23H22N6O.C18H17BrN4O.C11H14N4.C5H3BrN2O2/c1-16-7-10-28-12-9-24-22(20(16)28)29-11-8-19(15-29)27-23(30)21-25-13-18(14-26-21)17-5-3-2-4-6-17;19-14-5-3-13(4-6-14)18(24)21-15-7-10-23(12-15)17-16-2-1-9-22(16)11-8-20-17;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;6-3-1-7-4(5(9)10)8-2-3/h2-7,9-10,12-14,19H,8,11,15H2,1H3,(H,27,30);1-6,8-9,11,15H,7,10,12H2,(H,21,24);1-2,4-5,7,9H,3,6,8,12H2;1-2H,(H,9,10)/t19-;15-;9-;/m000./s1
InChIKeyABYJNQQEGSUHPP-PBGIXQNQSA-N
XLogP8.02
TPSA234.70 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.99
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine with MolForge

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Related Compounds

2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate
CID 157152325
8-bromo-3-(2,3-difluorophenyl)imidazo[1,2-a]pyridine;6-bromo-N-(4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;bis([3-(2,3-difluorophenyl)imidazo[1,2-a]pyridin-8-yl]boronic acid);6-[3-(2,3-difluorophenyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161419843
CID 139247905
CID 139247905
N-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-[2-[[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide
CID 139247906
N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide
CID 139247907
CID 139247908
CID 139247908
CID 139247910
CID 139247910
4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123932687
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide
CID 137435812
4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 142437344
4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 142437354
4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 144831970

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The IUPAC name of 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 157066654) is 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.
What is the SMILES notation for 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The canonical SMILES for 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ncc(-c5ccccc5)cn4)C3)c12.N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccc(Br)cc1.O=C(O)c1ncc(Br)cn1.
What is the InChIKey of 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The InChIKey is ABYJNQQEGSUHPP-PBGIXQNQSA-N. The full InChI is InChI=1S/C23H22N6O.C18H17BrN4O.C11H14N4.C5H3BrN2O2/c1-16-7-10-28-12-9-24-22(20(16)28)29-11-8-19(15-29)27-23(30)21-25-13-18(14-26-21)17-5-3-2-4-6-17;19-14-5-3-13(4-6-14)18(24)21-15-7-10-23(12-15)17-16-2-1-9-22(16)11-8-20-17;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;6-3-1-7-4(5(9)10)8-2-3/h2-7,9-10,12-14,19H,8,11,15H2,1H3,(H,27,30);1-6,8-9,11,15H,7,10,12H2,(H,21,24);1-2,4-5,7,9H,3,6,8,12H2;1-2H,(H,9,10)/t19-;15-;9-;/m000./s1.
What are the key properties of 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 1188.99 g/mol, XLogP of 8.02, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine-2-carboxylic acid;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 157066654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).