methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C28H40F3N7O2 — CID 158253335

About methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 158253335) has the molecular formula C28H40F3N7O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 158253335
• Molecular Formula: C28H40F3N7O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.32
• IUPAC Name: methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: C.CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H36F3N7O2.CH4/c1-17(2)33-25(39)20-6-5-7-22(20)35-23-21(27(28,29)30)16-32-26(36-23)34-19-10-8-18(9-11-19)24(38)31-12-15-37-13-3-4-14-37;/h8-11,16-17,20,22H,3-7,12-15H2,1-2H3,(H,31,38)(H,33,39)(H2,32,34,35,36);1H4/t20-,22+;/m0./s1
• InChIKey: GGZBJKVHKKRUEI-IKGOIYPNSA-N
• XLogP: 4.81
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 158253335) is methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is C.CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is GGZBJKVHKKRUEI-IKGOIYPNSA-N. The full InChI is InChI=1S/C27H36F3N7O2.CH4/c1-17(2)33-25(39)20-6-5-7-22(20)35-23-21(27(28,29)30)16-32-26(36-23)34-19-10-8-18(9-11-19)24(38)31-12-15-37-13-3-4-14-37;/h8-11,16-17,20,22H,3-7,12-15H2,1-2H3,(H,31,38)(H,33,39)(H2,32,34,35,36);1H4/t20-,22+;/m0./s1.

What are the key properties of methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 563.67 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 158253335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).