4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)

C76H95N25O3S5 — CID 163437402

About 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)

4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine) (PubChem CID 163437402) has the molecular formula C76H95N25O3S5 and a molecular weight of 1567.10 g/mol. Its IUPAC name is 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine).

Molecular Properties

• Compound Name: 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)
• PubChem CID: 163437402
• Molecular Formula: C76H95N25O3S5
• Molecular Weight: 1567.10 g/mol
• Exact Mass: 1565.67
• IUPAC Name: 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)
• SMILES: CC(C)(CO)CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CC(C)(CO)CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.Nc1cc(NC2CCC(O)CC2)c2sc(-c3ccn[nH]3)cc2n1
• InChI: InChI=1S/C16H19N5OS.2C15H19N5OS.2C15H19N5S/c17-15-8-13(19-9-1-3-10(22)4-2-9)16-12(20-15)7-14(23-16)11-5-6-18-21-11;2*1-15(2,8-21)7-17-10-6-13(16)19-11-5-12(22-14(10)11)9-3-4-18-20-9;2*1-3-9(4-2)18-12-8-14(16)19-11-7-13(21-15(11)12)10-5-6-17-20-10/h5-10,22H,1-4H2,(H,18,21)(H3,17,19,20);2*3-6,21H,7-8H2,1-2H3,(H,18,20)(H3,16,17,19);2*5-9H,3-4H2,1-2H3,(H,17,20)(H3,16,18,19)
• InChIKey: AVRAKZCCRMXQDZ-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 458.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1567.10
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)?

The IUPAC name of 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine) (CID 163437402) is 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine).

What is the SMILES notation for 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)?

The canonical SMILES for 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine) is CC(C)(CO)CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CC(C)(CO)CNc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.Nc1cc(NC2CCC(O)CC2)c2sc(-c3ccn[nH]3)cc2n1.

What is the InChIKey of 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)?

The InChIKey is AVRAKZCCRMXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.2C15H19N5OS.2C15H19N5S/c17-15-8-13(19-9-1-3-10(22)4-2-9)16-12(20-15)7-14(23-16)11-5-6-18-21-11;2*1-15(2,8-21)7-17-10-6-13(16)19-11-5-12(22-14(10)11)9-3-4-18-20-9;2*1-3-9(4-2)18-12-8-14(16)19-11-7-13(21-15(11)12)10-5-6-17-20-10/h5-10,22H,1-4H2,(H,18,21)(H3,17,19,20);2*3-6,21H,7-8H2,1-2H3,(H,18,20)(H3,16,17,19);2*5-9H,3-4H2,1-2H3,(H,17,20)(H3,16,18,19).

What are the key properties of 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine)?

4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine) has a molecular weight of 1567.10 g/mol, XLogP of 16.12, 23 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]cyclohexan-1-ol;bis(3-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol);bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine) is sourced from PubChem (CID 163437402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).