(2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

C37H44FN5O4 — CID 69205007

About (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69205007) has the molecular formula C37H44FN5O4 and a molecular weight of 641.79 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69205007
• Molecular Formula: C37H44FN5O4
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.34
• IUPAC Name: (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: CCCCc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C37H44FN5O4/c1-6-7-12-27-14-16-31(33(21-27)45-5)43(37(44)47-35-25(2)10-8-11-26(35)3)34-18-19-39-36(41-34)40-29-15-17-32(30(38)22-29)46-24-28-13-9-20-42(4)23-28/h8,10-11,14-19,21-22,28H,6-7,9,12-13,20,23-24H2,1-5H3,(H,39,40,41)
• InChIKey: DJWMVLAESKKFID-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 69205007) is (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is CCCCc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(OC)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is DJWMVLAESKKFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN5O4/c1-6-7-12-27-14-16-31(33(21-27)45-5)43(37(44)47-35-25(2)10-8-11-26(35)3)34-18-19-39-36(41-34)40-29-15-17-32(30(38)22-29)46-24-28-13-9-20-42(4)23-28/h8,10-11,14-19,21-22,28H,6-7,9,12-13,20,23-24H2,1-5H3,(H,39,40,41).

What are the key properties of (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

(2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 641.79 g/mol, XLogP of 8.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(4-butyl-2-methoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69205007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).