2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide

C29H34N8O3S — CID 134493268

IUPAC2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H34N8O3S/c1-20-18-21(2)27(33-23-9-12-35(13-10-23)24-7-4-3-6-22(24)19-30)34-26(20)29(38)37-16-14-36(15-17-37)28-25(41(31,39)40)8-5-11-32-28/h3-8,11,18,23H,9-10,12-17H2,1-2H3,(H,33,34)(H2,31,39,40)
InChIKeyPORABIULAYKSHM-UHFFFAOYSA-N
MW574.71 g/mol
LogP2.66
Rot. Bonds6

About 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide

2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134493268) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID134493268
Molecular FormulaC29H34N8O3S
Molecular Weight574.71 g/mol
Exact Mass574.25
IUPAC Name2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H34N8O3S/c1-20-18-21(2)27(33-23-9-12-35(13-10-23)24-7-4-3-6-22(24)19-30)34-26(20)29(38)37-16-14-36(15-17-37)28-25(41(31,39)40)8-5-11-32-28/h3-8,11,18,23H,9-10,12-17H2,1-2H3,(H,33,34)(H2,31,39,40)
InChIKeyPORABIULAYKSHM-UHFFFAOYSA-N
XLogP2.66
TPSA148.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 134493268) is 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is PORABIULAYKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-20-18-21(2)27(33-23-9-12-35(13-10-23)24-7-4-3-6-22(24)19-30)34-26(20)29(38)37-16-14-36(15-17-37)28-25(41(31,39)40)8-5-11-32-28/h3-8,11,18,23H,9-10,12-17H2,1-2H3,(H,33,34)(H2,31,39,40).
What are the key properties of 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 574.71 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134493268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).