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

C61H68Br2N16O4 — CID 159236426

IUPAC4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide
SMILESC.C.Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ncc(-c5ccccc5)cn4)C3)c12.O=C(O)c1ncc(Br)cn1
InChIInChI=1S/C23H22N6O.C19H19BrN4O.C12H16N4.C5H3BrN2O2.2CH4/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;1-13-6-9-23-11-8-21-18(17(13)23)24-10-7-16(12-24)22-19(25)14-2-4-15(20)5-3-14;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;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);2-6,8-9,11,16H,7,10,12H2,1H3,(H,22,25);2,4-5,7,10H,3,6,8,13H2,1H3;1-2H,(H,9,10);2*1H4/t19-;16-;10-;;;/m000.../s1
InChIKeyKTNLFLQSELGTQX-IKUUXLFPSA-N
MW1249.13 g/mol
LogP9.91
Rot. Bonds9

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

4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide (PubChem CID 159236426) has the molecular formula C61H68Br2N16O4 and a molecular weight of 1249.13 g/mol. Its IUPAC name is 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide
PubChem CID159236426
Molecular FormulaC61H68Br2N16O4
Molecular Weight1249.13 g/mol
Exact Mass1246.40
IUPAC Name4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide
SMILESC.C.Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ncc(-c5ccccc5)cn4)C3)c12.O=C(O)c1ncc(Br)cn1
InChIInChI=1S/C23H22N6O.C19H19BrN4O.C12H16N4.C5H3BrN2O2.2CH4/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;1-13-6-9-23-11-8-21-18(17(13)23)24-10-7-16(12-24)22-19(25)14-2-4-15(20)5-3-14;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;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);2-6,8-9,11,16H,7,10,12H2,1H3,(H,22,25);2,4-5,7,10H,3,6,8,13H2,1H3;1-2H,(H,9,10);2*1H4/t19-;16-;10-;;;/m000.../s1
InChIKeyKTNLFLQSELGTQX-IKUUXLFPSA-N
XLogP9.91
TPSA234.70 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.13
LogP ≤ 59.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide 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 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide?
The IUPAC name of 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide (CID 159236426) is 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide is C.C.Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccc(Br)cc4)C3)c12.Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ncc(-c5ccccc5)cn4)C3)c12.O=C(O)c1ncc(Br)cn1.
What is the InChIKey of 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide?
The InChIKey is KTNLFLQSELGTQX-IKUUXLFPSA-N. The full InChI is InChI=1S/C23H22N6O.C19H19BrN4O.C12H16N4.C5H3BrN2O2.2CH4/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;1-13-6-9-23-11-8-21-18(17(13)23)24-10-7-16(12-24)22-19(25)14-2-4-15(20)5-3-14;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;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);2-6,8-9,11,16H,7,10,12H2,1H3,(H,22,25);2,4-5,7,10H,3,6,8,13H2,1H3;1-2H,(H,9,10);2*1H4/t19-;16-;10-;;;/m000.../s1.
What are the key properties of 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide?
4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide has a molecular weight of 1249.13 g/mol, XLogP of 9.91, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]benzamide;5-bromopyrimidine-2-carboxylic acid;methane;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 159236426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).