3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H29N7O3S — CID 135326978

About 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326978) has the molecular formula C30H29N7O3S and a molecular weight of 567.68 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135326978
• Molecular Formula: C30H29N7O3S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.21
• IUPAC Name: 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1nc(Nc2cccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1
• InChI: InChI=1S/C30H29N7O3S/c1-18-10-11-21-22(7-3-9-24(21)35-26-17-41-19(2)33-26)27(18)40-28-23(8-4-13-31-28)25-12-14-32-29(36-25)34-20-6-5-15-37(16-20)30(38)39/h3-4,7-14,17,20,35H,5-6,15-16H2,1-2H3,(H,38,39)(H,32,34,36)
• InChIKey: MKSIAUNTCJZKFD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326978) is 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1nc(Nc2cccc3c(Oc4ncccc4-c4ccnc(NC5CCCN(C(=O)O)C5)n4)c(C)ccc23)cs1.

What is the InChIKey of 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is MKSIAUNTCJZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3S/c1-18-10-11-21-22(7-3-9-24(21)35-26-17-41-19(2)33-26)27(18)40-28-23(8-4-13-31-28)25-12-14-32-29(36-25)34-20-6-5-15-37(16-20)30(38)39/h3-4,7-14,17,20,35H,5-6,15-16H2,1-2H3,(H,38,39)(H,32,34,36).

What are the key properties of 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 567.68 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).