3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

C30H29BrF3N7O2 — CID 58587816

About 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58587816) has the molecular formula C30H29BrF3N7O2 and a molecular weight of 656.51 g/mol. Its IUPAC name is 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58587816
• Molecular Formula: C30H29BrF3N7O2
• Molecular Weight: 656.51 g/mol
• Exact Mass: 655.15
• IUPAC Name: 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2cc(Br)cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)n1
• InChI: InChI=1S/C30H29BrF3N7O2/c1-35-29-37-11-8-24(39-29)23-5-4-10-36-28(23)43-22-14-18(13-20(31)16-22)27(42)38-25-15-19(30(32,33)34)6-7-26(25)41(3)21-9-12-40(2)17-21/h4-8,10-11,13-16,21H,9,12,17H2,1-3H3,(H,38,42)(H,35,37,39)/t21-/m0/s1
• InChIKey: RAOPEBPNZBHHSB-NRFANRHFSA-N
• XLogP: 6.55
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.51
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58587816) is 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cc(Br)cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)n1.

What is the InChIKey of 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RAOPEBPNZBHHSB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29BrF3N7O2/c1-35-29-37-11-8-24(39-29)23-5-4-10-36-28(23)43-22-14-18(13-20(31)16-22)27(42)38-25-15-19(30(32,33)34)6-7-26(25)41(3)21-9-12-40(2)17-21/h4-8,10-11,13-16,21H,9,12,17H2,1-3H3,(H,38,42)(H,35,37,39)/t21-/m0/s1.

What are the key properties of 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 656.51 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58587816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).