[4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C28H31F2N7O3 — CID 169274008

About [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 169274008) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 169274008
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCn1cc(C2(C)CN(C(=O)/C=C/c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)C2)nn1
• InChI: InChI=1S/C28H31F2N7O3/c1-27(2,3)25(39)40-16-37-13-23(34-35-37)28(4)14-36(15-28)24(38)6-5-17-11-31-26(32-12-17)33-20-7-18-9-21(29)22(30)10-19(18)8-20/h5-6,9-13,20H,7-8,14-16H2,1-4H3,(H,31,32,33)/b6-5+
• InChIKey: CSWJQGQCWXPCBL-AATRIKPKSA-N
• XLogP: 3.29
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 169274008) is [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(C2(C)CN(C(=O)/C=C/c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)C2)nn1.

What is the InChIKey of [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is CSWJQGQCWXPCBL-AATRIKPKSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-27(2,3)25(39)40-16-37-13-23(34-35-37)28(4)14-36(15-28)24(38)6-5-17-11-31-26(32-12-17)33-20-7-18-9-21(29)22(30)10-19(18)8-20/h5-6,9-13,20H,7-8,14-16H2,1-4H3,(H,31,32,33)/b6-5+.

What are the key properties of [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

[4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 551.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(E)-3-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]prop-2-enoyl]-3-methylazetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169274008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).