1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C80H102N20O7S6 — CID 158511798

About 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 158511798) has the molecular formula C80H102N20O7S6 and a molecular weight of 1648.23 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 158511798
• Molecular Formula: C80H102N20O7S6
• Molecular Weight: 1648.23 g/mol
• Exact Mass: 1646.66
• IUPAC Name: 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CCC(=O)N1CCC[C@@H](Nc2c(-c3ncc(C(C)=O)s3)cnc3[nH]ccc23)C1.CCC(=O)N1CC[C@@H](C)[C@@H](Nc2c(-c3ncc(S(C)(=O)=O)s3)cnc3[nH]ccc23)C1.CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3nc(C)cs3)cnc3[nH]ccc23)C1.CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(S(C)(=O)=O)s3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C20H25N5O3S2.C20H27N5O2S2.C20H23N5O2S.C20H27N5S/c1-4-16(26)25-8-6-12(2)15(11-25)24-18-13-5-7-21-19(13)22-9-14(18)20-23-10-17(29-20)30(3,27)28;1-4-7-25-11-13(2)8-14(12-25)24-18-15-5-6-21-19(15)22-9-16(18)20-23-10-17(28-20)29(3,26)27;1-3-17(27)25-8-4-5-13(11-25)24-18-14-6-7-21-19(14)22-9-15(18)20-23-10-16(28-20)12(2)26;1-4-7-25-10-13(2)8-15(11-25)24-18-16-5-6-21-19(16)22-9-17(18)20-23-14(3)12-26-20/h5,7,9-10,12,15H,4,6,8,11H2,1-3H3,(H2,21,22,24);5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H2,21,22,24);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,21,22,24);5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H2,21,22,24)/t12-,15+;13-,14+;13-;13-,15+/m1010/s1
• InChIKey: HLDOKGJGOAUSEL-QMMXKWPQSA-N
• XLogP: 15.00
• TPSA: 346.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.23
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 158511798) is 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CCC(=O)N1CCC[C@@H](Nc2c(-c3ncc(C(C)=O)s3)cnc3[nH]ccc23)C1.CCC(=O)N1CC[C@@H](C)[C@@H](Nc2c(-c3ncc(S(C)(=O)=O)s3)cnc3[nH]ccc23)C1.CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3nc(C)cs3)cnc3[nH]ccc23)C1.CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(S(C)(=O)=O)s3)cnc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is HLDOKGJGOAUSEL-QMMXKWPQSA-N. The full InChI is InChI=1S/C20H25N5O3S2.C20H27N5O2S2.C20H23N5O2S.C20H27N5S/c1-4-16(26)25-8-6-12(2)15(11-25)24-18-13-5-7-21-19(13)22-9-14(18)20-23-10-17(29-20)30(3,27)28;1-4-7-25-11-13(2)8-14(12-25)24-18-15-5-6-21-19(15)22-9-16(18)20-23-10-17(28-20)29(3,26)27;1-3-17(27)25-8-4-5-13(11-25)24-18-14-6-7-21-19(14)22-9-15(18)20-23-10-16(28-20)12(2)26;1-4-7-25-10-13(2)8-15(11-25)24-18-16-5-6-21-19(16)22-9-17(18)20-23-14(3)12-26-20/h5,7,9-10,12,15H,4,6,8,11H2,1-3H3,(H2,21,22,24);5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H2,21,22,24);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,21,22,24);5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H2,21,22,24)/t12-,15+;13-,14+;13-;13-,15+/m1010/s1.

What are the key properties of 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1648.23 g/mol, XLogP of 15.00, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R,4R)-4-methyl-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[(3R,5S)-5-methyl-1-propylpiperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 158511798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).