1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one

C32H34ClF3N6O2 — CID 59173711

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one (PubChem CID 59173711) has the molecular formula C32H34ClF3N6O2 and a molecular weight of 627.11 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one
• PubChem CID: 59173711
• Molecular Formula: C32H34ClF3N6O2
• Molecular Weight: 627.11 g/mol
• Exact Mass: 626.24
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one
• SMILES: Cc1cc(Cc2cc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
• InChI: InChI=1S/C32H34ClF3N6O2/c1-21-3-4-23(15-27(43)16-24-5-6-29(33)28(17-24)32(34,35)36)14-25(21)18-26-13-22(2)40-42(26)31-19-30(38-20-39-31)37-7-8-41-9-11-44-12-10-41/h3-6,13-14,17,19-20H,7-12,15-16,18H2,1-2H3,(H,37,38,39)
• InChIKey: MBJPVKIAEANHEN-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.11
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one (CID 59173711) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one is Cc1cc(Cc2cc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one?

The InChIKey is MBJPVKIAEANHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N6O2/c1-21-3-4-23(15-27(43)16-24-5-6-29(33)28(17-24)32(34,35)36)14-25(21)18-26-13-22(2)40-42(26)31-19-30(38-20-39-31)37-7-8-41-9-11-44-12-10-41/h3-6,13-14,17,19-20H,7-12,15-16,18H2,1-2H3,(H,37,38,39).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one has a molecular weight of 627.11 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 59173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).