5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane

C55H59BrN16O5 — CID 158180282

IUPAC5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane
SMILESC.CC(=O)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.CC(O)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O.C18H20N6O2.C18H18N6O2.CH4/c19-14-5-3-13(4-6-14)18(24)21-15-7-10-23(12-15)17-16-2-1-9-22(16)11-8-20-17;2*1-12(25)13-9-20-16(21-10-13)18(26)22-14-4-7-24(11-14)17-15-3-2-6-23(15)8-5-19-17;/h1-6,8-9,11,15H,7,10,12H2,(H,21,24);2-3,5-6,8-10,12,14,25H,4,7,11H2,1H3,(H,22,26);2-3,5-6,8-10,14H,4,7,11H2,1H3,(H,22,26);1H4/t15-;12?,14-;14-;/m000./s1
InChIKeyFYMRHOCMEPRUCV-FQDBUAFISA-N
MW1104.09 g/mol
LogP6.26
Rot. Bonds11

About 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane

5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane (PubChem CID 158180282) has the molecular formula C55H59BrN16O5 and a molecular weight of 1104.09 g/mol. Its IUPAC name is 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane.

Molecular Properties

Compound Name5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane
PubChem CID158180282
Molecular FormulaC55H59BrN16O5
Molecular Weight1104.09 g/mol
Exact Mass1102.40
IUPAC Name5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane
SMILESC.CC(=O)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.CC(O)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O.C18H20N6O2.C18H18N6O2.CH4/c19-14-5-3-13(4-6-14)18(24)21-15-7-10-23(12-15)17-16-2-1-9-22(16)11-8-20-17;2*1-12(25)13-9-20-16(21-10-13)18(26)22-14-4-7-24(11-14)17-15-3-2-6-23(15)8-5-19-17;/h1-6,8-9,11,15H,7,10,12H2,(H,21,24);2-3,5-6,8-10,12,14,25H,4,7,11H2,1H3,(H,22,26);2-3,5-6,8-10,14H,4,7,11H2,1H3,(H,22,26);1H4/t15-;12?,14-;14-;/m000./s1
InChIKeyFYMRHOCMEPRUCV-FQDBUAFISA-N
XLogP6.26
TPSA237.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.09
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane with MolForge

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Related Compounds

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
CID 139247908
CID 139247908
CID 139247910
CID 139247910
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
2-amino-1-methyl-9-propan-2-ylpurin-6-one;2-amino-3-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one;4-(dimethylamino)-1-propan-2-ylpyrimidin-2-one;bis(N,N-dimethyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine);N,N-dimethyl-9-propan-2-ylpurin-6-amine;1,3-dimethyl-6-propan-2-ylpyrimidine-2,4-dione;2,3-dimethyl-1-propan-2-yl-2H-pyrimidin-4-one;N,N-dimethyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;4-(methylamino)-1-propan-2-ylpyrimidin-2-one;N-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;N-methyl-9-propan-2-ylpurin-6-amine;1-methyl-9-propan-2-ylpurin-6-one;1-methyl-6-propan-2-ylpyridine-2,4-dione;N-methyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;N-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine
CID 157077343
2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(2-methylpyrazol-3-yl)indolizine-7-carboxamide
CID 157310290
(1R,3S,5R)-2-[2-[3-acetyl-6-(2-methylpyrimidin-5-yl)indolizin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-N-[3-acetyl-6-(2-methylpyrimidin-5-yl)indolizin-1-yl]-3-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 157665499
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 157920851
2-amino-1-methyl-9-propan-2-ylpurin-6-one;2-amino-3-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one;4-(dimethylamino)-1-propan-2-ylpyrimidin-2-one;bis(N,N-dimethyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine);N,N-dimethyl-9-propan-2-ylpurin-6-amine;1,3-dimethyl-6-propan-2-ylpyrimidine-2,4-dione;N,N-dimethyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;4-(methylamino)-1-propan-2-ylpyrimidin-2-one;N-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;N-methyl-9-propan-2-ylpurin-6-amine;1-methyl-9-propan-2-ylpurin-6-one;1-methyl-6-propan-2-ylpyridine-2,4-dione;3-methyl-1-propan-2-ylpyrimidine-2,4-dione;N-methyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;N-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine
CID 158023137
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-bromophenyl)methanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-cyclopentylmethanone;1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 158069160
(3-amino-2-methylimidazo[1,2-a]pyridin-6-yl)-piperidin-1-ylmethanone;(3-amino-2-phenylimidazo[1,2-a]pyridin-6-yl)-piperidin-1-ylmethanone;6-bromo-N,N-diethyl-2-methylimidazo[1,2-a]pyridine-3-carboxamide;(3,6-dibromoimidazo[1,2-a]pyridin-2-yl)-piperidin-1-ylmethanone;(2-methyl-3-phenylimidazo[1,2-a]pyridin-6-yl)-piperidin-1-ylmethanone;(2-methyl-3-phenylimidazo[1,2-a]pyridin-7-yl)-piperidin-1-ylmethanone;(2-methyl-3-phenylimidazo[1,2-a]pyridin-8-yl)-piperidin-1-ylmethanone;(3-methyl-2-phenylimidazo[1,2-a]pyridin-6-yl)-piperidin-1-ylmethanone
CID 158116678
1-benzyl-6-bromo-2-chloroimidazo[4,5-b]pyridine;(3R)-1-(1-benzyl-6-bromoimidazo[4,5-b]pyridin-2-yl)pyrrolidin-3-ol;(3R)-1-(1-benzyl-6-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-3-ol;N-[1-benzyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide;methanamine;prop-2-enoic acid;(3R)-pyrrolidin-3-ol
CID 158141689

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane?
The IUPAC name of 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane (CID 158180282) is 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane.
What is the SMILES notation for 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane?
The canonical SMILES for 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane is C.CC(=O)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.CC(O)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccc(Br)cc1.
What is the InChIKey of 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane?
The InChIKey is FYMRHOCMEPRUCV-FQDBUAFISA-N. The full InChI is InChI=1S/C18H17BrN4O.C18H20N6O2.C18H18N6O2.CH4/c19-14-5-3-13(4-6-14)18(24)21-15-7-10-23(12-15)17-16-2-1-9-22(16)11-8-20-17;2*1-12(25)13-9-20-16(21-10-13)18(26)22-14-4-7-24(11-14)17-15-3-2-6-23(15)8-5-19-17;/h1-6,8-9,11,15H,7,10,12H2,(H,21,24);2-3,5-6,8-10,12,14,25H,4,7,11H2,1H3,(H,22,26);2-3,5-6,8-10,14H,4,7,11H2,1H3,(H,22,26);1H4/t15-;12?,14-;14-;/m000./s1.
What are the key properties of 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane?
5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane has a molecular weight of 1104.09 g/mol, XLogP of 6.26, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;4-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]benzamide;5-(1-hydroxyethyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;methane is sourced from PubChem (CID 158180282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).