2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid

C28H27FN6O4S — CID 130363951

About 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid

2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid (PubChem CID 130363951) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid
• PubChem CID: 130363951
• Molecular Formula: C28H27FN6O4S
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.18
• IUPAC Name: 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(-c2cc(F)cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)c1
• InChI: InChI=1S/C28H27FN6O4S/c1-16-2-3-21(26(37)38)22(10-16)23-12-18(29)11-20(32-23)15-30-14-17-5-8-35(9-6-17)27-31-7-4-19(33-27)13-24-25(36)34-28(39)40-24/h2-4,7,10-13,17,30H,5-6,8-9,14-15H2,1H3,(H,37,38)(H,34,36,39)
• InChIKey: KIQRWJSNIFTEHD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid?

The IUPAC name of 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid (CID 130363951) is 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid.

What is the SMILES notation for 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid?

The canonical SMILES for 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2cc(F)cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)c1.

What is the InChIKey of 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid?

The InChIKey is KIQRWJSNIFTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-16-2-3-21(26(37)38)22(10-16)23-12-18(29)11-20(32-23)15-30-14-17-5-8-35(9-6-17)27-31-7-4-19(33-27)13-24-25(36)34-28(39)40-24/h2-4,7,10-13,17,30H,5-6,8-9,14-15H2,1H3,(H,37,38)(H,34,36,39).

What are the key properties of 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid?

2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid has a molecular weight of 562.63 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 130363951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).