(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid

C40H50N12O3S2 — CID 159280511

About (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid

(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 159280511) has the molecular formula C40H50N12O3S2 and a molecular weight of 811.06 g/mol. Its IUPAC name is (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159280511
• Molecular Formula: C40H50N12O3S2
• Molecular Weight: 811.06 g/mol
• Exact Mass: 810.36
• IUPAC Name: (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cn2cccc2c(N2CC[C@H](N)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(N4CCCC4)n3)C2)n1.O=C(O)c1csc(N2CCCC2)n1
• InChI: InChI=1S/C20H24N6OS.C12H16N4.C8H10N2O2S/c1-14-11-25-9-4-5-17(25)18(21-14)26-10-6-15(12-26)22-19(27)16-13-28-20(23-16)24-7-2-3-8-24;1-9-7-15-5-2-3-11(15)12(14-9)16-6-4-10(13)8-16;11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h4-5,9,11,13,15H,2-3,6-8,10,12H2,1H3,(H,22,27);2-3,5,7,10H,4,6,8,13H2,1H3;5H,1-4H2,(H,11,12)/t15-;10-;/m00./s1
• InChIKey: KYVVMNYBXSHTQM-UAHIAQOSSA-N
• XLogP: 5.33
• TPSA: 165.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid (CID 159280511) is (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid is Cc1cn2cccc2c(N2CC[C@H](N)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(N4CCCC4)n3)C2)n1.O=C(O)c1csc(N2CCCC2)n1.

What is the InChIKey of (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid?

The InChIKey is KYVVMNYBXSHTQM-UAHIAQOSSA-N. The full InChI is InChI=1S/C20H24N6OS.C12H16N4.C8H10N2O2S/c1-14-11-25-9-4-5-17(25)18(21-14)26-10-6-15(12-26)22-19(27)16-13-28-20(23-16)24-7-2-3-8-24;1-9-7-15-5-2-3-11(15)12(14-9)16-6-4-10(13)8-16;11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h4-5,9,11,13,15H,2-3,6-8,10,12H2,1H3,(H,22,27);2-3,5,7,10H,4,6,8,13H2,1H3;5H,1-4H2,(H,11,12)/t15-;10-;/m00./s1.

What are the key properties of (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid?

(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 811.06 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide;2-pyrrolidin-1-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159280511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).