5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane

C38H50BrN13O2 — CID 161105021

IUPAC5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane
SMILESC.C.CC.CN(C)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncc(Br)cn1
InChIInChI=1S/C18H21N7O.C16H15BrN6O.C2H6.2CH4/c1-23(2)14-10-20-16(21-11-14)18(26)22-13-5-8-25(12-13)17-15-4-3-7-24(15)9-6-19-17;17-11-8-19-14(20-9-11)16(24)21-12-3-6-23(10-12)15-13-2-1-5-22(13)7-4-18-15;1-2;;/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3,(H,22,26);1-2,4-5,7-9,12H,3,6,10H2,(H,21,24);1-2H3;2*1H4/t13-;12-;;;/m00.../s1
InChIKeyUIYBCQDIXJKTFQ-PDBSGWCKSA-N
MW800.81 g/mol
LogP5.39
Rot. Bonds7

About 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane

5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane (PubChem CID 161105021) has the molecular formula C38H50BrN13O2 and a molecular weight of 800.81 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane.

Molecular Properties

Compound Name5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane
PubChem CID161105021
Molecular FormulaC38H50BrN13O2
Molecular Weight800.81 g/mol
Exact Mass799.34
IUPAC Name5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane
SMILESC.C.CC.CN(C)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncc(Br)cn1
InChIInChI=1S/C18H21N7O.C16H15BrN6O.C2H6.2CH4/c1-23(2)14-10-20-16(21-11-14)18(26)22-13-5-8-25(12-13)17-15-4-3-7-24(15)9-6-19-17;17-11-8-19-14(20-9-11)16(24)21-12-3-6-23(10-12)15-13-2-1-5-22(13)7-4-18-15;1-2;;/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3,(H,22,26);1-2,4-5,7-9,12H,3,6,10H2,(H,21,24);1-2H3;2*1H4/t13-;12-;;;/m00.../s1
InChIKeyUIYBCQDIXJKTFQ-PDBSGWCKSA-N
XLogP5.39
TPSA154.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 68070485
1-[4-[8-Anilino-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356165
7-Bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
CID 11180043
7-Bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
CID 11409679
2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162646447
4-((6-((9-Cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)methyl)-2-piperazinone
CID 58299871
1-((6-((9-cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)methyl)-2-piperazinone
CID 58300147
9-cyclopentyl-2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethylpurine-8-carboxamide
CID 137507685
2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-N,N,9-trimethylpurine-8-carboxamide
CID 137507761
5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide
CID 75203474
(S)-5-ethyl-N-(1-(pyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl)pyrimidine-2-carboxamide
CID 75204433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane?
The IUPAC name of 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane (CID 161105021) is 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane.
What is the SMILES notation for 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane?
The canonical SMILES for 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane is C.C.CC.CN(C)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane?
The InChIKey is UIYBCQDIXJKTFQ-PDBSGWCKSA-N. The full InChI is InChI=1S/C18H21N7O.C16H15BrN6O.C2H6.2CH4/c1-23(2)14-10-20-16(21-11-14)18(26)22-13-5-8-25(12-13)17-15-4-3-7-24(15)9-6-19-17;17-11-8-19-14(20-9-11)16(24)21-12-3-6-23(10-12)15-13-2-1-5-22(13)7-4-18-15;1-2;;/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3,(H,22,26);1-2,4-5,7-9,12H,3,6,10H2,(H,21,24);1-2H3;2*1H4/t13-;12-;;;/m00.../s1.
What are the key properties of 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane?
5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane has a molecular weight of 800.81 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;ethane;methane is sourced from PubChem (CID 161105021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).