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

C20H22F3N7O3 — CID 90187560

IUPAC5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3,(H,22,26);(H,6,7)/t13-;/m0./s1
InChIKeyMJFDBXNCIJEHHK-ZOWNYOTGSA-N
MW465.44 g/mol
LogP1.83
Rot. Bonds4

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

5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90187560) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90187560
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3,(H,22,26);(H,6,7)/t13-;/m0./s1
InChIKeyMJFDBXNCIJEHHK-ZOWNYOTGSA-N
XLogP1.83
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
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CID 76280903
N-[4-(2-Methylimidazo[1,2-A]pyridin-3-YL)-2-pyrimidinyl]acetamide
CID 447652
N-((R)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)pyrrolidin-3-yl)acetamide
CID 44578693
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 56591424
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 66574145
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
CID 67123577
4-(4-{[2-{[(3s)-1-Acetylpyrrolidin-3-Yl]amino}-9-(Propan-2-Yl)-9h-Purin-6-Yl]amino}phenyl)-1-Methylpiperazin-1-Ium
CID 124222449
12-Imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 15076561
1-((4,4-difluoropiperidin-1-yl)methyl)-N-(6-(trifluoromethyl)pyridin-2-yl)imidazo[1,5-a]pyridine-3-carboxamide
CID 54585087
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one
CID 54766726
9-methyl-N-(cyclopropylmethyl)-6-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]-9H-purine-8-carboxamide
CID 56948204

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 90187560) is 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MJFDBXNCIJEHHK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H21N7O.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3,(H,22,26);(H,6,7)/t13-;/m0./s1.
What are the key properties of 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).