3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid

C35H39FN6O4 — CID 135327063

About 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid

3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid (PubChem CID 135327063) has the molecular formula C35H39FN6O4 and a molecular weight of 626.73 g/mol. Its IUPAC name is 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
• PubChem CID: 135327063
• Molecular Formula: C35H39FN6O4
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.30
• IUPAC Name: 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)CC3CCCCC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(C)CN(C(=O)O)C2)n1
• InChI: InChI=1S/C35H39FN6O4/c1-21-17-24(20-42(19-21)35(44)45)39-34-38-16-14-29(40-34)27-9-6-15-37-33(27)46-32-22(2)10-11-25-26(32)12-13-28(36)31(25)41-30(43)18-23-7-4-3-5-8-23/h6,9-16,21,23-24H,3-5,7-8,17-20H2,1-2H3,(H,41,43)(H,44,45)(H,38,39,40)
• InChIKey: NWDYXEYQIOXBOW-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid (CID 135327063) is 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)CC3CCCCC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(C)CN(C(=O)O)C2)n1.

What is the InChIKey of 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The InChIKey is NWDYXEYQIOXBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4/c1-21-17-24(20-42(19-21)35(44)45)39-34-38-16-14-29(40-34)27-9-6-15-37-33(27)46-32-22(2)10-11-25-26(32)12-13-28(36)31(25)41-30(43)18-23-7-4-3-5-8-23/h6,9-16,21,23-24H,3-5,7-8,17-20H2,1-2H3,(H,41,43)(H,44,45)(H,38,39,40).

What are the key properties of 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid has a molecular weight of 626.73 g/mol, XLogP of 7.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135327063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).