tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane

C33H47N7O3S — CID 162018654

About tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane

tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane (PubChem CID 162018654) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane
• PubChem CID: 162018654
• Molecular Formula: C33H47N7O3S
• Molecular Weight: 621.85 g/mol
• Exact Mass: 621.35
• IUPAC Name: tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane
• SMILES: CCOc1cc(-c2ccc(N3CCC(CC(=O)OC(C)(C)C)(CN4CCN(C)[C@@H](C)C4)CC3)nc2)c2c(C#N)cnn2c1.S
• InChI: InChI=1S/C33H45N7O3.H2S/c1-7-42-27-16-28(31-26(18-34)20-36-40(31)22-27)25-8-9-29(35-19-25)39-12-10-33(11-13-39,17-30(41)43-32(3,4)5)23-38-15-14-37(6)24(2)21-38;/h8-9,16,19-20,22,24H,7,10-15,17,21,23H2,1-6H3;1H2/t24-;/m0./s1
• InChIKey: YULNQRISBVYZHE-JIDHJSLPSA-N
• XLogP: 4.73
• TPSA: 99.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.85
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane?

The IUPAC name of tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane (CID 162018654) is tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane.

What is the SMILES notation for tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane?

The canonical SMILES for tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane is CCOc1cc(-c2ccc(N3CCC(CC(=O)OC(C)(C)C)(CN4CCN(C)[C@@H](C)C4)CC3)nc2)c2c(C#N)cnn2c1.S.

What is the InChIKey of tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane?

The InChIKey is YULNQRISBVYZHE-JIDHJSLPSA-N. The full InChI is InChI=1S/C33H45N7O3.H2S/c1-7-42-27-16-28(31-26(18-34)20-36-40(31)22-27)25-8-9-29(35-19-25)39-12-10-33(11-13-39,17-30(41)43-32(3,4)5)23-38-15-14-37(6)24(2)21-38;/h8-9,16,19-20,22,24H,7,10-15,17,21,23H2,1-6H3;1H2/t24-;/m0./s1.

What are the key properties of tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane?

tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane has a molecular weight of 621.85 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]acetate;sulfane is sourced from PubChem (CID 162018654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).