1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine

C47H51N17O2S3 — CID 163450679

About 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine

1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 163450679) has the molecular formula C47H51N17O2S3 and a molecular weight of 982.24 g/mol. Its IUPAC name is 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
• PubChem CID: 163450679
• Molecular Formula: C47H51N17O2S3
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.36
• IUPAC Name: 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
• SMILES: COC[C@@H](C)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.Cc1cccnc1CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12.Nc1cc(NCCN2CCCC2=O)c2sc(-c3ccn[nH]3)cc2n1
• InChI: InChI=1S/C17H16N6S.C16H18N6OS.C14H17N5OS/c1-10-3-2-5-19-14(10)9-20-12-8-16(18)22-13-7-15(24-17(12)13)11-4-6-21-23-11;17-14-9-11(18-5-7-22-6-1-2-15(22)23)16-12(20-14)8-13(24-16)10-3-4-19-21-10;1-8(7-20-2)17-11-6-13(15)18-10-5-12(21-14(10)11)9-3-4-16-19-9/h2-8H,9H2,1H3,(H,21,23)(H3,18,20,22);3-4,8-9H,1-2,5-7H2,(H,19,21)(H3,17,18,20);3-6,8H,7H2,1-2H3,(H,16,19)(H3,15,17,18)/t;;8-/m..1/s1
• InChIKey: BGIHQQQQNXHMTJ-XRDBJSNDSA-N
• XLogP: 8.60
• TPSA: 281.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?

The IUPAC name of 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine (CID 163450679) is 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine.

What is the SMILES notation for 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?

The canonical SMILES for 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine is COC[C@@H](C)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.Cc1cccnc1CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12.Nc1cc(NCCN2CCCC2=O)c2sc(-c3ccn[nH]3)cc2n1.

What is the InChIKey of 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?

The InChIKey is BGIHQQQQNXHMTJ-XRDBJSNDSA-N. The full InChI is InChI=1S/C17H16N6S.C16H18N6OS.C14H17N5OS/c1-10-3-2-5-19-14(10)9-20-12-8-16(18)22-13-7-15(24-17(12)13)11-4-6-21-23-11;17-14-9-11(18-5-7-22-6-1-2-15(22)23)16-12(20-14)8-13(24-16)10-3-4-19-21-10;1-8(7-20-2)17-11-6-13(15)18-10-5-12(21-14(10)11)9-3-4-16-19-9/h2-8H,9H2,1H3,(H,21,23)(H3,18,20,22);3-4,8-9H,1-2,5-7H2,(H,19,21)(H3,17,18,20);3-6,8H,7H2,1-2H3,(H,16,19)(H3,15,17,18)/t;;8-/m..1/s1.

What are the key properties of 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine?

1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 982.24 g/mol, XLogP of 8.60, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one;7-N-[(2R)-1-methoxypropan-2-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine;7-N-[(3-methyl-2-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 163450679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).