2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide

C48H55F6N13O2 — CID 123254859

About 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide

2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide (PubChem CID 123254859) has the molecular formula C48H55F6N13O2 and a molecular weight of 960.04 g/mol. Its IUPAC name is 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide
• PubChem CID: 123254859
• Molecular Formula: C48H55F6N13O2
• Molecular Weight: 960.04 g/mol
• Exact Mass: 959.45
• IUPAC Name: 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide
• SMILES: Cc1c(Nc2ncc(C(F)(F)F)c(CCC3=C(CC(N)=O)C=CC(=C(N)Cc4ccccc4CCc4nc(Nc5cnn(C6CCOCC6)c5)ncc4C(F)(F)F)C3)n2)cnn1C1CCN(C)CC1
• InChI: InChI=1S/C48H55F6N13O2/c1-29-43(27-60-67(29)37-13-17-65(2)18-14-37)64-46-58-26-39(48(52,53)54)42(63-46)12-10-32-21-34(8-7-33(32)23-44(56)68)40(55)22-31-6-4-3-5-30(31)9-11-41-38(47(49,50)51)25-57-45(62-41)61-35-24-59-66(28-35)36-15-19-69-20-16-36/h3-8,24-28,36-37H,9-23,55H2,1-2H3,(H2,56,68)(H,57,61,62)(H,58,63,64)
• InChIKey: NVLVCVYUMMVNFB-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 192.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.04
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide?

The IUPAC name of 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide (CID 123254859) is 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide.

What is the SMILES notation for 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide?

The canonical SMILES for 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide is Cc1c(Nc2ncc(C(F)(F)F)c(CCC3=C(CC(N)=O)C=CC(=C(N)Cc4ccccc4CCc4nc(Nc5cnn(C6CCOCC6)c5)ncc4C(F)(F)F)C3)n2)cnn1C1CCN(C)CC1.

What is the InChIKey of 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide?

The InChIKey is NVLVCVYUMMVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F6N13O2/c1-29-43(27-60-67(29)37-13-17-65(2)18-14-37)64-46-58-26-39(48(52,53)54)42(63-46)12-10-32-21-34(8-7-33(32)23-44(56)68)40(55)22-31-6-4-3-5-30(31)9-11-41-38(47(49,50)51)25-57-45(62-41)61-35-24-59-66(28-35)36-15-19-69-20-16-36/h3-8,24-28,36-37H,9-23,55H2,1-2H3,(H2,56,68)(H,57,61,62)(H,58,63,64).

What are the key properties of 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide?

2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide has a molecular weight of 960.04 g/mol, XLogP of 8.42, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-amino-2-[2-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethylidene]-2-[2-[2-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]acetamide is sourced from PubChem (CID 123254859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).