9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C28H30BClN4O4 — CID 170811011

About 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811011) has the molecular formula C28H30BClN4O4 and a molecular weight of 532.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811011
• Molecular Formula: C28H30BClN4O4
• Molecular Weight: 532.84 g/mol
• Exact Mass: 532.20
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cnc(Cl)nc2N)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C28H30BClN4O4/c1-27(2)28(3,4)38-29(37-27)18(13-17-14-32-25(30)34-24(17)31)15-33-26(35)36-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,23H,15-16H2,1-4H3,(H,33,35)(H2,31,32,34)
• InChIKey: XUPQZFKTULHUOJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 108.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811011) is 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cnc(Cl)nc2N)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is XUPQZFKTULHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BClN4O4/c1-27(2)28(3,4)38-29(37-27)18(13-17-14-32-25(30)34-24(17)31)15-33-26(35)36-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,23H,15-16H2,1-4H3,(H,33,35)(H2,31,32,34).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 532.84 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).