2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid

C29H27N7O4S — CID 130363939

IUPAC2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)c1
InChIInChI=1S/C29H27N7O4S/c1-17-2-3-22(27(38)39)23(10-17)25-20(13-30)11-19(16-33-25)15-31-14-18-5-8-36(9-6-18)28-32-7-4-21(34-28)12-24-26(37)35-29(40)41-24/h2-4,7,10-12,16,18,31H,5-6,8-9,14-15H2,1H3,(H,38,39)(H,35,37,40)/b24-12-
InChIKeyFHNYGYWZBDKWGA-MSXFZWOLSA-N
MW569.65 g/mol
LogP3.75
Rot. Bonds8

About 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid

2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid (PubChem CID 130363939) has the molecular formula C29H27N7O4S and a molecular weight of 569.65 g/mol. Its IUPAC name is 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid
PubChem CID130363939
Molecular FormulaC29H27N7O4S
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Name2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)c1
InChIInChI=1S/C29H27N7O4S/c1-17-2-3-22(27(38)39)23(10-17)25-20(13-30)11-19(16-33-25)15-31-14-18-5-8-36(9-6-18)28-32-7-4-21(34-28)12-24-26(37)35-29(40)41-24/h2-4,7,10-12,16,18,31H,5-6,8-9,14-15H2,1H3,(H,38,39)(H,35,37,40)/b24-12-
InChIKeyFHNYGYWZBDKWGA-MSXFZWOLSA-N
XLogP3.75
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid (CID 130363939) is 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)c1.
What is the InChIKey of 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid?
The InChIKey is FHNYGYWZBDKWGA-MSXFZWOLSA-N. The full InChI is InChI=1S/C29H27N7O4S/c1-17-2-3-22(27(38)39)23(10-17)25-20(13-30)11-19(16-33-25)15-31-14-18-5-8-36(9-6-18)28-32-7-4-21(34-28)12-24-26(37)35-29(40)41-24/h2-4,7,10-12,16,18,31H,5-6,8-9,14-15H2,1H3,(H,38,39)(H,35,37,40)/b24-12-.
What are the key properties of 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid?
2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid has a molecular weight of 569.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 130363939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).