4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide

C37H40ClFN6O4 — CID 69064756

About 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide

4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69064756) has the molecular formula C37H40ClFN6O4 and a molecular weight of 687.22 g/mol. Its IUPAC name is 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
• PubChem CID: 69064756
• Molecular Formula: C37H40ClFN6O4
• Molecular Weight: 687.22 g/mol
• Exact Mass: 686.28
• IUPAC Name: 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)nc1Oc1ccc(C(=O)N2CCCC2)cc1Cl
• InChI: InChI=1S/C37H40ClFN6O4/c1-23-8-6-9-24(2)33(23)42-34(46)28-20-40-37(41-27-12-14-32(30(39)19-27)48-22-25-10-7-15-44(3)21-25)43-35(28)49-31-13-11-26(18-29(31)38)36(47)45-16-4-5-17-45/h6,8-9,11-14,18-20,25H,4-5,7,10,15-17,21-22H2,1-3H3,(H,42,46)(H,40,41,43)
• InChIKey: QIKOLMCFXFDCQT-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.22
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide (CID 69064756) is 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)nc1Oc1ccc(C(=O)N2CCCC2)cc1Cl.

What is the InChIKey of 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?

The InChIKey is QIKOLMCFXFDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN6O4/c1-23-8-6-9-24(2)33(23)42-34(46)28-20-40-37(41-27-12-14-32(30(39)19-27)48-22-25-10-7-15-44(3)21-25)43-35(28)49-31-13-11-26(18-29(31)38)36(47)45-16-4-5-17-45/h6,8-9,11-14,18-20,25H,4-5,7,10,15-17,21-22H2,1-3H3,(H,42,46)(H,40,41,43).

What are the key properties of 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?

4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 687.22 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(pyrrolidine-1-carbonyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69064756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).