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

C38H42ClFN6O5 — CID 69071052

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

4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69071052) has the molecular formula C38H42ClFN6O5 and a molecular weight of 717.24 g/mol. Its IUPAC name is 4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
• PubChem CID: 69071052
• Molecular Formula: C38H42ClFN6O5
• Molecular Weight: 717.24 g/mol
• Exact Mass: 716.29
• IUPAC Name: 4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)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(CC(=O)N2CCOCC2)cc1Cl
• InChI: InChI=1S/C38H42ClFN6O5/c1-24-6-4-7-25(2)35(24)43-36(48)29-21-41-38(42-28-10-12-33(31(40)20-28)50-23-27-8-5-13-45(3)22-27)44-37(29)51-32-11-9-26(18-30(32)39)19-34(47)46-14-16-49-17-15-46/h4,6-7,9-12,18,20-21,27H,5,8,13-17,19,22-23H2,1-3H3,(H,43,48)(H,41,42,44)
• InChIKey: HDMIYWZBJHWGGE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.24
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide (CID 69071052) is 4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)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(CC(=O)N2CCOCC2)cc1Cl.

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

The InChIKey is HDMIYWZBJHWGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClFN6O5/c1-24-6-4-7-25(2)35(24)43-36(48)29-21-41-38(42-28-10-12-33(31(40)20-28)50-23-27-8-5-13-45(3)22-27)44-37(29)51-32-11-9-26(18-30(32)39)19-34(47)46-14-16-49-17-15-46/h4,6-7,9-12,18,20-21,27H,5,8,13-17,19,22-23H2,1-3H3,(H,43,48)(H,41,42,44).

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

4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 717.24 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(2-morpholin-4-yl-2-oxoethyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69071052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).