4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C24H27N9O2S — CID 167669206

About 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 167669206) has the molecular formula C24H27N9O2S and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 167669206
• Molecular Formula: C24H27N9O2S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: CS(C)(=O)=NC1CCN(c2ccc(-c3nc(-c4cnn(CCO)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C24H27N9O2S/c1-36(2,35)30-20-5-7-31(8-6-20)22-4-3-17(12-26-22)23-24-18(11-25)13-28-33(24)16-21(29-23)19-14-27-32(15-19)9-10-34/h3-4,12-16,20,34H,5-10H2,1-2H3
• InChIKey: NZZADKFUNSMEGZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 137.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 167669206) is 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is CS(C)(=O)=NC1CCN(c2ccc(-c3nc(-c4cnn(CCO)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is NZZADKFUNSMEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2S/c1-36(2,35)30-20-5-7-31(8-6-20)22-4-3-17(12-26-22)23-24-18(11-25)13-28-33(24)16-21(29-23)19-14-27-32(15-19)9-10-34/h3-4,12-16,20,34H,5-10H2,1-2H3.

What are the key properties of 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 505.61 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 167669206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).