2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol

C25H30F3N5O3S — CID 178124517

About 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol

2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol (PubChem CID 178124517) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol
• PubChem CID: 178124517
• Molecular Formula: C25H30F3N5O3S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol
• SMILES: CC1=C(C2CN(S(=O)(=O)C(F)(F)F)Cc3c(C4CC4)cccc3N2Cc2ncc(NCCO)cn2)CC1
• InChI: InChI=1S/C25H30F3N5O3S/c1-16-5-8-19(16)23-14-32(37(35,36)25(26,27)28)13-21-20(17-6-7-17)3-2-4-22(21)33(23)15-24-30-11-18(12-31-24)29-9-10-34/h2-4,11-12,17,23,29,34H,5-10,13-15H2,1H3
• InChIKey: IPMHNLBTEYWVRK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol?

The IUPAC name of 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol (CID 178124517) is 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol.

What is the SMILES notation for 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol?

The canonical SMILES for 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol is CC1=C(C2CN(S(=O)(=O)C(F)(F)F)Cc3c(C4CC4)cccc3N2Cc2ncc(NCCO)cn2)CC1.

What is the InChIKey of 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol?

The InChIKey is IPMHNLBTEYWVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-16-5-8-19(16)23-14-32(37(35,36)25(26,27)28)13-21-20(17-6-7-17)3-2-4-22(21)33(23)15-24-30-11-18(12-31-24)29-9-10-34/h2-4,11-12,17,23,29,34H,5-10,13-15H2,1H3.

What are the key properties of 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol?

2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol has a molecular weight of 537.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol is sourced from PubChem (CID 178124517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).