7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C30H33F5N8O2 — CID 164568694

About 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 164568694) has the molecular formula C30H33F5N8O2 and a molecular weight of 632.64 g/mol. Its IUPAC name is 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• PubChem CID: 164568694
• Molecular Formula: C30H33F5N8O2
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.26
• IUPAC Name: 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(Nc5cccc6c5C(=O)NC6)n4)c(OC(F)F)c3)CC2)CC1
• InChI: InChI=1S/C30H33F5N8O2/c1-41-11-13-43(14-12-41)19-7-9-42(10-8-19)20-5-6-22(24(15-20)45-28(31)32)39-29-37-17-21(30(33,34)35)26(40-29)38-23-4-2-3-18-16-36-27(44)25(18)23/h2-6,15,17,19,28H,7-14,16H2,1H3,(H,36,44)(H2,37,38,39,40)
• InChIKey: NTLWZERXJGCWRX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 164568694) is 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is CN1CCN(C2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(Nc5cccc6c5C(=O)NC6)n4)c(OC(F)F)c3)CC2)CC1.

What is the InChIKey of 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The InChIKey is NTLWZERXJGCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N8O2/c1-41-11-13-43(14-12-41)19-7-9-42(10-8-19)20-5-6-22(24(15-20)45-28(31)32)39-29-37-17-21(30(33,34)35)26(40-29)38-23-4-2-3-18-16-36-27(44)25(18)23/h2-6,15,17,19,28H,7-14,16H2,1H3,(H,36,44)(H2,37,38,39,40).

What are the key properties of 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 632.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164568694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).