(8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine

C62H84F2N22O5S2 — CID 161403714

IUPAC(8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine
SMILESCC(F)(F)c1nccn1-c1ccncc1N.CC1(C)CCCN1c1ccncc1N.CS(=O)(=O)C1CCCN(c2ccncc2N)C1.Cc1nc(C)n(-c2ccncc2N)n1.Nc1cnccc1N1CCN2C(=O)CC[C@@H]2C1.Nc1cnccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N4O.C11H17N3O2S.C11H17N3.C10H10F2N4.C9H11N5.C9H13N3O2S/c13-10-7-14-4-3-11(10)15-5-6-16-9(8-15)1-2-12(16)17;1-17(15,16)9-3-2-6-14(8-9)11-4-5-13-7-10(11)12;1-11(2)5-3-7-14(11)10-4-6-13-8-9(10)12;1-10(11,12)9-15-4-5-16(9)8-2-3-14-6-7(8)13;1-6-12-7(2)14(13-6)9-3-4-11-5-8(9)10;10-8-7-11-2-1-9(8)12-3-5-15(13,14)6-4-12/h3-4,7,9H,1-2,5-6,8,13H2;4-5,7,9H,2-3,6,8,12H2,1H3;4,6,8H,3,5,7,12H2,1-2H3;2-6H,13H2,1H3;3-5H,10H2,1-2H3;1-2,7H,3-6,10H2/t9-;;;;;/m1...../s1
InChIKeyVUOIHJDPJSZYST-NMPKWJFPSA-N
MW1319.63 g/mol
LogP5.92
Rot. Bonds8

About (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine

(8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine (PubChem CID 161403714) has the molecular formula C62H84F2N22O5S2 and a molecular weight of 1319.63 g/mol. Its IUPAC name is (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name(8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine
PubChem CID161403714
Molecular FormulaC62H84F2N22O5S2
Molecular Weight1319.63 g/mol
Exact Mass1318.64
IUPAC Name(8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine
SMILESCC(F)(F)c1nccn1-c1ccncc1N.CC1(C)CCCN1c1ccncc1N.CS(=O)(=O)C1CCCN(c2ccncc2N)C1.Cc1nc(C)n(-c2ccncc2N)n1.Nc1cnccc1N1CCN2C(=O)CC[C@@H]2C1.Nc1cnccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N4O.C11H17N3O2S.C11H17N3.C10H10F2N4.C9H11N5.C9H13N3O2S/c13-10-7-14-4-3-11(10)15-5-6-16-9(8-15)1-2-12(16)17;1-17(15,16)9-3-2-6-14(8-9)11-4-5-13-7-10(11)12;1-11(2)5-3-7-14(11)10-4-6-13-8-9(10)12;1-10(11,12)9-15-4-5-16(9)8-2-3-14-6-7(8)13;1-6-12-7(2)14(13-6)9-3-4-11-5-8(9)10;10-8-7-11-2-1-9(8)12-3-5-15(13,14)6-4-12/h3-4,7,9H,1-2,5-6,8,13H2;4-5,7,9H,2-3,6,8,12H2,1H3;4,6,8H,3,5,7,12H2,1-2H3;2-6H,13H2,1H3;3-5H,10H2,1-2H3;1-2,7H,3-6,10H2/t9-;;;;;/m1...../s1
InChIKeyVUOIHJDPJSZYST-NMPKWJFPSA-N
XLogP5.92
TPSA383.54 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.63
LogP ≤ 55.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine?
The IUPAC name of (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine (CID 161403714) is (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine.
What is the SMILES notation for (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine?
The canonical SMILES for (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine is CC(F)(F)c1nccn1-c1ccncc1N.CC1(C)CCCN1c1ccncc1N.CS(=O)(=O)C1CCCN(c2ccncc2N)C1.Cc1nc(C)n(-c2ccncc2N)n1.Nc1cnccc1N1CCN2C(=O)CC[C@@H]2C1.Nc1cnccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine?
The InChIKey is VUOIHJDPJSZYST-NMPKWJFPSA-N. The full InChI is InChI=1S/C12H16N4O.C11H17N3O2S.C11H17N3.C10H10F2N4.C9H11N5.C9H13N3O2S/c13-10-7-14-4-3-11(10)15-5-6-16-9(8-15)1-2-12(16)17;1-17(15,16)9-3-2-6-14(8-9)11-4-5-13-7-10(11)12;1-11(2)5-3-7-14(11)10-4-6-13-8-9(10)12;1-10(11,12)9-15-4-5-16(9)8-2-3-14-6-7(8)13;1-6-12-7(2)14(13-6)9-3-4-11-5-8(9)10;10-8-7-11-2-1-9(8)12-3-5-15(13,14)6-4-12/h3-4,7,9H,1-2,5-6,8,13H2;4-5,7,9H,2-3,6,8,12H2,1H3;4,6,8H,3,5,7,12H2,1-2H3;2-6H,13H2,1H3;3-5H,10H2,1-2H3;1-2,7H,3-6,10H2/t9-;;;;;/m1...../s1.
What are the key properties of (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine?
(8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine has a molecular weight of 1319.63 g/mol, XLogP of 5.92, 8 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(3-amino-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[2-(1,1-difluoroethyl)imidazol-1-yl]pyridin-3-amine;4-(2,2-dimethylpyrrolidin-1-yl)pyridin-3-amine;4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridin-3-amine;4-(1,1-dioxo-1,4-thiazinan-4-yl)pyridin-3-amine;4-(3-methylsulfonylpiperidin-1-yl)pyridin-3-amine is sourced from PubChem (CID 161403714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).