[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid

C27H32FN5O4 — CID 154456367

About [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid

[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid (PubChem CID 154456367) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
• PubChem CID: 154456367
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
• SMILES: COc1ccc(CCN(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)cc1
• InChI: InChI=1S/C27H32FN5O4/c1-32-14-3-4-20(17-32)18-37-24-10-7-21(16-23(24)28)30-26-29-13-11-25(31-26)33(27(34)35)15-12-19-5-8-22(36-2)9-6-19/h5-11,13,16,20H,3-4,12,14-15,17-18H2,1-2H3,(H,34,35)(H,29,30,31)
• InChIKey: JKWYRBMMSXCFBK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?

The IUPAC name of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid (CID 154456367) is [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid.

What is the SMILES notation for [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?

The canonical SMILES for [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid is COc1ccc(CCN(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)cc1.

What is the InChIKey of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?

The InChIKey is JKWYRBMMSXCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-32-14-3-4-20(17-32)18-37-24-10-7-21(16-23(24)28)30-26-29-13-11-25(31-26)33(27(34)35)15-12-19-5-8-22(36-2)9-6-19/h5-11,13,16,20H,3-4,12,14-15,17-18H2,1-2H3,(H,34,35)(H,29,30,31).

What are the key properties of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?

[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid has a molecular weight of 509.58 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 154456367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).